Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-02 08:17:54 UTC |
---|
Updated at | 2022-09-02 08:17:54 UTC |
---|
NP-MRD ID | NP0151906 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {6a,9,9,12a-tetramethyl-dodecahydronaphtho[2,1-b]oxocin-3-yl}methyl acetate |
---|
Description | {6A,9,9,12a-tetramethyl-tetradecahydro-1H-naphtho[2,1-b]oxocin-3-yl}methyl acetate belongs to the class of organic compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms. {6a,9,9,12a-tetramethyl-dodecahydronaphtho[2,1-b]oxocin-3-yl}methyl acetate is found in Eragrostis viscosa. {6A,9,9,12a-tetramethyl-tetradecahydro-1H-naphtho[2,1-b]oxocin-3-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC(=O)OCC1CCOC2(C)CCC3C(C)(C)CCCC3(C)C2CC1 InChI=1S/C22H38O3/c1-16(23)24-15-17-7-8-19-21(4)12-6-11-20(2,3)18(21)9-13-22(19,5)25-14-10-17/h17-19H,6-15H2,1-5H3 |
---|
Synonyms | Value | Source |
---|
{6a,9,9,12a-tetramethyl-tetradecahydro-1H-naphtho[2,1-b]oxocin-3-yl}methyl acetic acid | Generator |
|
---|
Chemical Formula | C22H38O3 |
---|
Average Mass | 350.5430 Da |
---|
Monoisotopic Mass | 350.28210 Da |
---|
IUPAC Name | {6a,9,9,12a-tetramethyl-tetradecahydro-1H-naphtho[2,1-b]oxocin-3-yl}methyl acetate |
---|
Traditional Name | {6a,9,9,12a-tetramethyl-dodecahydronaphtho[2,1-b]oxocin-3-yl}methyl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)OCC1CCOC2(C)CCC3C(C)(C)CCCC3(C)C2CC1 |
---|
InChI Identifier | InChI=1S/C22H38O3/c1-16(23)24-15-17-7-8-19-21(4)12-6-11-20(2,3)18(21)9-13-22(19,5)25-14-10-17/h17-19H,6-15H2,1-5H3 |
---|
InChI Key | ZQSXEOHDZPOEDT-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 oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Oxocins |
---|
Sub Class | Not Available |
---|
Direct Parent | Oxocins |
---|
Alternative Parents | |
---|
Substituents | - Oxocin
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic 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 | |
---|