Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:36:47 UTC |
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Updated at | 2022-09-12 15:36:47 UTC |
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NP-MRD ID | NP0330352 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-[2-(1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl)ethylidene]-4,5-bis(acetyloxy)oxolan-2-yl acetate |
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Description | 3-[2-(1,2,4A-trimethyl-5-methylidene-decahydronaphthalen-1-yl)ethylidene]-4,5-bis(acetyloxy)oxolan-2-yl acetate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. 3-[2-(1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl)ethylidene]-4,5-bis(acetyloxy)oxolan-2-yl acetate is found in Linaria saxatilis. 3-[2-(1,2,4A-trimethyl-5-methylidene-decahydronaphthalen-1-yl)ethylidene]-4,5-bis(acetyloxy)oxolan-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CCC2(C)C(CCCC2=C)C1(C)CC=C1C(OC(C)=O)OC(OC(C)=O)C1OC(C)=O InChI=1S/C26H38O7/c1-15-9-8-10-21-25(15,6)13-11-16(2)26(21,7)14-12-20-22(30-17(3)27)24(32-19(5)29)33-23(20)31-18(4)28/h12,16,21-24H,1,8-11,13-14H2,2-7H3 |
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Synonyms | Value | Source |
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3-[2-(1,2,4a-Trimethyl-5-methylidene-decahydronaphthalen-1-yl)ethylidene]-4,5-bis(acetyloxy)oxolan-2-yl acetic acid | Generator |
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Chemical Formula | C26H38O7 |
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Average Mass | 462.5830 Da |
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Monoisotopic Mass | 462.26175 Da |
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IUPAC Name | 3-[2-(1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl)ethylidene]-4,5-bis(acetyloxy)oxolan-2-yl acetate |
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Traditional Name | 3-[2-(1,2,4a-trimethyl-5-methylidene-hexahydro-2H-naphthalen-1-yl)ethylidene]-4,5-bis(acetyloxy)oxolan-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC2(C)C(CCCC2=C)C1(C)CC=C1C(OC(C)=O)OC(OC(C)=O)C1OC(C)=O |
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InChI Identifier | InChI=1S/C26H38O7/c1-15-9-8-10-21-25(15,6)13-11-16(2)26(21,7)14-12-20-22(30-17(3)27)24(32-19(5)29)33-23(20)31-18(4)28/h12,16,21-24H,1,8-11,13-14H2,2-7H3 |
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InChI Key | QNCNCHBOPZBLDS-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | 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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Tricarboxylic acid or derivatives
- Tetrahydrofuran
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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