Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-05 20:51:16 UTC |
---|
Updated at | 2022-09-05 20:51:16 UTC |
---|
NP-MRD ID | NP0219753 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | [(1s,2r,5r,6r,8r,9s)-1,5,9-trimethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-9-yl]methyl acetate |
---|
Description | [(1S,2R,5R,6R,8R,9S)-1,5,9-trimethyl-10-oxatricyclo[6.2.2.0²,⁶]Dodecan-9-yl]methyl acetate belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. [(1s,2r,5r,6r,8r,9s)-1,5,9-trimethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-9-yl]methyl acetate is found in Valeriana officinalis. Based on a literature review very few articles have been published on [(1S,2R,5R,6R,8R,9S)-1,5,9-trimethyl-10-oxatricyclo[6.2.2.0²,⁶]Dodecan-9-yl]methyl acetate. |
---|
Structure | C[C@@H]1CC[C@@H]2[C@@H]1C[C@H]1CC[C@]2(C)O[C@]1(C)COC(C)=O InChI=1S/C17H28O3/c1-11-5-6-15-14(11)9-13-7-8-16(15,3)20-17(13,4)10-19-12(2)18/h11,13-15H,5-10H2,1-4H3/t11-,13-,14-,15-,16+,17-/m1/s1 |
---|
Synonyms | Value | Source |
---|
[(1S,2R,5R,6R,8R,9S)-1,5,9-Trimethyl-10-oxatricyclo[6.2.2.0,]dodecan-9-yl]methyl acetic acid | Generator |
|
---|
Chemical Formula | C17H28O3 |
---|
Average Mass | 280.4080 Da |
---|
Monoisotopic Mass | 280.20384 Da |
---|
IUPAC Name | [(1S,2R,5R,6R,8R,9S)-1,5,9-trimethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-9-yl]methyl acetate |
---|
Traditional Name | [(1S,2R,5R,6R,8R,9S)-1,5,9-trimethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-9-yl]methyl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@@H]1CC[C@@H]2[C@@H]1C[C@H]1CC[C@]2(C)O[C@]1(C)COC(C)=O |
---|
InChI Identifier | InChI=1S/C17H28O3/c1-11-5-6-15-14(11)9-13-7-8-16(15,3)20-17(13,4)10-19-12(2)18/h11,13-15H,5-10H2,1-4H3/t11-,13-,14-,15-,16+,17-/m1/s1 |
---|
InChI Key | DWBIYQVLFODAMM-JWQALPOXSA-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 oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Oxepanes |
---|
Sub Class | Not Available |
---|
Direct Parent | Oxepanes |
---|
Alternative Parents | |
---|
Substituents | - Oxepane
- Oxane
- 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 | |
---|