Record Information |
---|
Version | 1.0 |
---|
Created at | 2020-12-09 00:43:12 UTC |
---|
Updated at | 2021-07-15 16:46:31 UTC |
---|
NP-MRD ID | NP0003482 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 5,6-dihydro-5(S)-acetoxy-6(S)-(1,2-trans propenyl)-2H-pyran-2-one |
---|
Provided By | NPAtlas |
---|
Description | 5,6-dihydro-5(S)-acetoxy-6(S)-(1,2-trans propenyl)-2H-pyran-2-one is found in Aspergillus and Aspergillus caespitosus. It was first documented in 1975 (PMID: 1104120). Based on a literature review very few articles have been published on (2S,3S)-6-oxo-2-(prop-1-en-1-yl)-3,6-dihydro-2H-pyran-3-yl acetate. |
---|
Structure | [H]\C(=C(\[H])[C@]1([H])OC(=O)C([H])=C([H])[C@]1([H])OC(=O)C([H])([H])[H])C([H])([H])[H] InChI=1S/C10H12O4/c1-3-4-8-9(13-7(2)11)5-6-10(12)14-8/h3-6,8-9H,1-2H3/b4-3+/t8-,9-/m0/s1 |
---|
Synonyms | Value | Source |
---|
(2S,3S)-6-oxo-2-(Prop-1-en-1-yl)-3,6-dihydro-2H-pyran-3-yl acetic acid | Generator |
|
---|
Chemical Formula | C10H12O4 |
---|
Average Mass | 196.2020 Da |
---|
Monoisotopic Mass | 196.07356 Da |
---|
IUPAC Name | (2S,3S)-6-oxo-2-[(1E)-prop-1-en-1-yl]-3,6-dihydro-2H-pyran-3-yl acetate |
---|
Traditional Name | (2S,3S)-6-oxo-2-[(1E)-prop-1-en-1-yl]-2,3-dihydropyran-3-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | C\C=C\[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O |
---|
InChI Identifier | InChI=1S/C10H12O4/c1-3-4-8-9(13-7(2)11)5-6-10(12)14-8/h3-6,8-9H,1-2H3/b4-3+/t8-,9-/m0/s1 |
---|
InChI Key | SXCIHQFSGVEIHK-FBFNWGNUSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Classification | Not classified |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|