Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 17:37:29 UTC |
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Updated at | 2021-06-29 23:50:32 UTC |
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NP-MRD ID | NP0025521 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [2xi-(1aalpha,2alpha,3abeta,4alpha,6alpha,7aR*)]-6-ethyenyl-2-isopropyl-4+ |
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Provided By | JEOL Database |
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Description | [2xi-(1aalpha,2alpha,3abeta,4alpha,6alpha,7aR*)]-6-ethyenyl-2-isopropyl-4+ is found in Lepidolaena hodgsoniae. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on (7S,7aS)-2beta-Isopropyl-4beta-methyl-6beta-vinyl-2,3,3aalpha,4-tetrahydrospiro[1abetaH-oxireno[2,3]cyclopenta[1,2-c]pyran-7(6H),2'-oxirane] (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436). |
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Structure | [H]C([H])=C([H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])O[C@@]23[C@@]11OC1([H])[H] InChI=1S/C15H22O3/c1-5-12-14(7-16-14)15-11(9(4)17-12)6-10(8(2)3)13(15)18-15/h5,8-13H,1,6-7H2,2-4H3/t9-,10-,11+,12+,13-,14+,15+/m1/s1 |
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Synonyms | Value | Source |
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(7S,7AS)-2b-isopropyl-4b-methyl-6b-vinyl-2,3,3aalpha,4-tetrahydrospiro[1abetah-oxireno[2,3]cyclopenta[1,2-c]pyran-7(6H),2'-oxirane] | Generator | (7S,7AS)-2β-isopropyl-4β-methyl-6β-vinyl-2,3,3aalpha,4-tetrahydrospiro[1abetah-oxireno[2,3]cyclopenta[1,2-c]pyran-7(6H),2'-oxirane] | Generator |
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Chemical Formula | C15H22O3 |
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Average Mass | 250.3380 Da |
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Monoisotopic Mass | 250.15689 Da |
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IUPAC Name | (1'S,2S,3'R,4'R,6'S,7'R,9'S)-9'-ethenyl-7'-methyl-4'-(propan-2-yl)-2',8'-dioxaspiro[oxirane-2,10'-tricyclo[4.4.0.0^{1,3}]decane] |
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Traditional Name | (1'S,2S,3'R,4'R,6'S,7'R,9'S)-9'-ethenyl-4'-isopropyl-7'-methyl-2',8'-dioxaspiro[oxirane-2,10'-tricyclo[4.4.0.0^{1,3}]decane] |
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CAS Registry Number | Not Available |
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SMILES | [H]C([H])=C([H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])O[C@@]23[C@@]11OC1([H])[H] |
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InChI Identifier | InChI=1S/C15H22O3/c1-5-12-14(7-16-14)15-11(9(4)17-12)6-10(8(2)3)13(15)18-15/h5,8-13H,1,6-7H2,2-4H3/t9-,10-,11+,12+,13-,14+,15+/m1/s1 |
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InChI Key | GPHFPHVPTQGZMG-KSSRBEKFSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Lepidogyna hodgsoniae | JEOL database | - Ainge, G. D., et al, J. Org. Chem. 66, 2818 (2001)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxanes |
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Sub Class | Not Available |
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Direct Parent | Oxanes |
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Alternative Parents | |
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Substituents | - Oxane
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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