Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-04 00:04:40 UTC |
---|
Updated at | 2022-09-04 00:04:40 UTC |
---|
NP-MRD ID | NP0184845 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (1r,2r,6e,7s,10s,11r)-11-hydroxy-1-methoxy-10-methyl-6-[(2e)-4-methylpent-2-en-1-ylidene]-4-oxatricyclo[8.3.1.0²,⁷]tetradecan-3-one |
---|
Description | (1R,2R,6E,7S,10S,11R)-11-hydroxy-1-methoxy-10-methyl-6-[(2E)-4-methylpent-2-en-1-ylidene]-4-oxatricyclo[8.3.1.0²,⁷]Tetradecan-3-one belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Based on a literature review very few articles have been published on (1R,2R,6E,7S,10S,11R)-11-hydroxy-1-methoxy-10-methyl-6-[(2E)-4-methylpent-2-en-1-ylidene]-4-oxatricyclo[8.3.1.0²,⁷]Tetradecan-3-one. |
---|
Structure | CO[C@]12CC[C@@H](O)[C@](C)(C1)CC[C@H]1[C@H]2C(=O)OC\C1=C\C=C\C(C)C InChI=1S/C21H32O4/c1-14(2)6-5-7-15-12-25-19(23)18-16(15)8-10-20(3)13-21(18,24-4)11-9-17(20)22/h5-7,14,16-18,22H,8-13H2,1-4H3/b6-5+,15-7-/t16-,17-,18+,20+,21-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C21H32O4 |
---|
Average Mass | 348.4830 Da |
---|
Monoisotopic Mass | 348.23006 Da |
---|
IUPAC Name | (1R,2R,6E,7S,10S,11R)-11-hydroxy-1-methoxy-10-methyl-6-[(2E)-4-methylpent-2-en-1-ylidene]-4-oxatricyclo[8.3.1.0^{2,7}]tetradecan-3-one |
---|
Traditional Name | (1R,2R,6E,7S,10S,11R)-11-hydroxy-1-methoxy-10-methyl-6-[(2E)-4-methylpent-2-en-1-ylidene]-4-oxatricyclo[8.3.1.0^{2,7}]tetradecan-3-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CO[C@]12CC[C@@H](O)[C@](C)(C1)CC[C@H]1[C@H]2C(=O)OC\C1=C\C=C\C(C)C |
---|
InChI Identifier | InChI=1S/C21H32O4/c1-14(2)6-5-7-15-12-25-19(23)18-16(15)8-10-20(3)13-21(18,24-4)11-9-17(20)22/h5-7,14,16-18,22H,8-13H2,1-4H3/b6-5+,15-7-/t16-,17-,18+,20+,21-/m1/s1 |
---|
InChI Key | IKHSDIHGAKFQFO-AZICODCVSA-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 delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Lactones |
---|
Sub Class | Delta valerolactones |
---|
Direct Parent | Delta valerolactones |
---|
Alternative Parents | |
---|
Substituents | - Delta valerolactone
- Delta_valerolactone
- Oxane
- Cyclic alcohol
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- 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 | |
---|