Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-02 17:06:59 UTC |
---|
Updated at | 2022-09-02 17:07:00 UTC |
---|
NP-MRD ID | NP0159368 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 5-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl 7-(acetyloxy)-5,6,8a-trimethyl-5-[2-(2-oxo-5h-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
---|
Description | 5-(3,5-Dihydroxy-4-methoxybenzoyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl 7-(acetyloxy)-5,6,8a-trimethyl-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). 5-(3,5-Dihydroxy-4-methoxybenzoyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl 7-(acetyloxy)-5,6,8a-trimethyl-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC1=C(O)C=C(C=C1O)C(=O)OC1C(CO)OC(OC(=O)C2=CCCC3C(C)(CCC4=CCOC4=O)C(C)C(CC23C)OC(C)=O)C(O)C1O InChI=1S/C36H46O15/c1-17-24(48-18(2)38)15-36(4)21(7-6-8-26(36)35(17,3)11-9-19-10-12-47-31(19)43)33(45)51-34-28(42)27(41)30(25(16-37)49-34)50-32(44)20-13-22(39)29(46-5)23(40)14-20/h7,10,13-14,17,24-28,30,34,37,39-42H,6,8-9,11-12,15-16H2,1-5H3 |
---|
Synonyms | Value | Source |
---|
5-(3,5-Dihydroxy-4-methoxybenzoyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl 7-(acetyloxy)-5,6,8a-trimethyl-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid | Generator |
|
---|
Chemical Formula | C36H46O15 |
---|
Average Mass | 718.7490 Da |
---|
Monoisotopic Mass | 718.28367 Da |
---|
IUPAC Name | 5-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl 7-(acetyloxy)-5,6,8a-trimethyl-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate |
---|
Traditional Name | 5-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl 7-(acetyloxy)-5,6,8a-trimethyl-5-[2-(2-oxo-5H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=C(O)C=C(C=C1O)C(=O)OC1C(CO)OC(OC(=O)C2=CCCC3C(C)(CCC4=CCOC4=O)C(C)C(CC23C)OC(C)=O)C(O)C1O |
---|
InChI Identifier | InChI=1S/C36H46O15/c1-17-24(48-18(2)38)15-36(4)21(7-6-8-26(36)35(17,3)11-9-19-10-12-47-31(19)43)33(45)51-34-28(42)27(41)30(25(16-37)49-34)50-32(44)20-13-22(39)29(46-5)23(40)14-20/h7,10,13-14,17,24-28,30,34,37,39-42H,6,8-9,11-12,15-16H2,1-5H3 |
---|
InChI Key | GGFVQWJUQSZUBH-UHFFFAOYSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Coumarins and derivatives |
---|
Sub Class | Not Available |
---|
Direct Parent | Coumarins and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Coumarin
- Benzopyran
- 1-benzopyran
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Tertiary alcohol
- Lactone
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
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 | |
---|