Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-09 22:32:07 UTC |
---|
Updated at | 2022-09-09 22:32:07 UTC |
---|
NP-MRD ID | NP0291438 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | methyl 2-(acetyloxy)-2-{4-[1-(furan-3-yl)-8a-methyl-3,6-dioxo-tetrahydro-1h-spiro[2-benzopyran-5,2'-oxiran]-3'-yl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl}acetate |
---|
Description | Methyl 2-(acetyloxy)-2-{4-[1-(furan-3-yl)-8a-methyl-3,6-dioxo-octahydrospiro[2-benzopyran-5,2'-oxirane]-3'-yl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl}acetate belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. methyl 2-(acetyloxy)-2-{4-[1-(furan-3-yl)-8a-methyl-3,6-dioxo-tetrahydro-1h-spiro[2-benzopyran-5,2'-oxiran]-3'-yl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl}acetate is found in Guarea kunthiana. Methyl 2-(acetyloxy)-2-{4-[1-(furan-3-yl)-8a-methyl-3,6-dioxo-octahydrospiro[2-benzopyran-5,2'-oxirane]-3'-yl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl}acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC(=O)C(OC(C)=O)C1C(C)C(=O)C(=CC1(C)C)C1OC11C2CC(=O)OC(C3=COC=C3)C2(C)CCC1=O InChI=1S/C29H34O10/c1-14-21(23(26(34)35-6)37-15(2)30)27(3,4)12-17(22(14)33)25-29(39-25)18-11-20(32)38-24(16-8-10-36-13-16)28(18,5)9-7-19(29)31/h8,10,12-14,18,21,23-25H,7,9,11H2,1-6H3 |
---|
Synonyms | Value | Source |
---|
Methyl 2-(acetyloxy)-2-{4-[1-(furan-3-yl)-8a-methyl-3,6-dioxo-octahydrospiro[2-benzopyran-5,2'-oxirane]-3'-yl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl}acetic acid | Generator |
|
---|
Chemical Formula | C29H34O10 |
---|
Average Mass | 542.5810 Da |
---|
Monoisotopic Mass | 542.21520 Da |
---|
IUPAC Name | methyl 2-(acetyloxy)-2-{4-[1-(furan-3-yl)-8a-methyl-3,6-dioxo-octahydrospiro[2-benzopyran-5,2'-oxirane]-3'-yl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl}acetate |
---|
Traditional Name | methyl 2-(acetyloxy)-2-{4-[1-(furan-3-yl)-8a-methyl-3,6-dioxo-tetrahydro-1H-spiro[2-benzopyran-5,2'-oxirane]-3'-yl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl}acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)C(OC(C)=O)C1C(C)C(=O)C(=CC1(C)C)C1OC11C2CC(=O)OC(C3=COC=C3)C2(C)CCC1=O |
---|
InChI Identifier | InChI=1S/C29H34O10/c1-14-21(23(26(34)35-6)37-15(2)30)27(3,4)12-17(22(14)33)25-29(39-25)18-11-20(32)38-24(16-8-10-36-13-16)28(18,5)9-7-19(29)31/h8,10,12-14,18,21,23-25H,7,9,11H2,1-6H3 |
---|
InChI Key | RDWDRHPKSXHCRK-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 | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzopyrans |
---|
Sub Class | Not Available |
---|
Direct Parent | Benzopyrans |
---|
Alternative Parents | |
---|
Substituents | - Benzopyran
- Tricarboxylic acid or derivatives
- Cyclohexenone
- Delta valerolactone
- Delta_valerolactone
- Oxane
- Heteroaromatic compound
- Furan
- Methyl ester
- Carboxylic acid ester
- Cyclic ketone
- Ketone
- Lactone
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- 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 | |
---|