| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2021-01-06 01:47:47 UTC |
|---|
| Updated at | 2021-07-15 17:24:07 UTC |
|---|
| NP-MRD ID | NP0016943 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 1-(4-hydroxy-6-methoxy-1,7-dimethyl-3-oxo-1,3-dihydroisobenzofuran-1-yl)ethyl acetate |
|---|
| Provided By | NPAtlas |
|---|
| Description | 1-(4-hydroxy-6-methoxy-1,7-dimethyl-3-oxo-1,3-dihydroisobenzofuran-1-yl)ethyl acetate is found in Paraphoma sp. Based on a literature review very few articles have been published on (1S)-1-[(1R)-4-hydroxy-6-methoxy-1,7-dimethyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]ethyl acetate. |
|---|
| Structure | [H]OC1=C2C(=O)O[C@@](C2=C(C(OC([H])([H])[H])=C1[H])C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H] InChI=1S/C15H18O6/c1-7-11(19-5)6-10(17)12-13(7)15(4,21-14(12)18)8(2)20-9(3)16/h6,8,17H,1-5H3/t8-,15-/m0/s1 |
|---|
| Synonyms | | Value | Source |
|---|
| (1S)-1-[(1R)-4-Hydroxy-6-methoxy-1,7-dimethyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]ethyl acetic acid | Generator | | 1-(4-Hydroxy-6-methoxy-1,7-dimethyl-3-oxo-1,3-dihydroisobenzofuran-1-yl)ethyl acetic acid | Generator |
|
|---|
| Chemical Formula | C15H18O6 |
|---|
| Average Mass | 294.3030 Da |
|---|
| Monoisotopic Mass | 294.11034 Da |
|---|
| IUPAC Name | (1S)-1-[(1R)-4-hydroxy-6-methoxy-1,7-dimethyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]ethyl acetate |
|---|
| Traditional Name | (1S)-1-[(1R)-4-hydroxy-6-methoxy-1,7-dimethyl-3-oxo-2-benzofuran-1-yl]ethyl acetate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC1=C(C)C2=C(C(=O)O[C@@]2(C)[C@H](C)OC(C)=O)C(O)=C1 |
|---|
| InChI Identifier | InChI=1S/C15H18O6/c1-7-11(19-5)6-10(17)12-13(7)15(4,21-14(12)18)8(2)20-9(3)16/h6,8,17H,1-5H3/t8-,15-/m0/s1 |
|---|
| InChI Key | OUUXKHKKSVDNRE-AYVTZFPOSA-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 | |
|---|