Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-11 22:29:03 UTC |
---|
Updated at | 2022-09-11 22:29:03 UTC |
---|
NP-MRD ID | NP0320688 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 4a-hydroxy-7,10a-dimethyl-2-oxo-1h,4h,6ah,8h,9h,10h,10bh-naphtho[2,1-c]pyran-7-carboxylic acid |
---|
Description | 4A-hydroxy-7,10a-dimethyl-2-oxo-1H,2H,4H,4aH,6aH,7H,8H,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylic acid belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 4A-hydroxy-7,10a-dimethyl-2-oxo-1H,2H,4H,4aH,6aH,7H,8H,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC12CCCC(C)(C1C=CC1(O)COC(=O)CC21)C(O)=O InChI=1S/C16H22O5/c1-14-5-3-6-15(2,13(18)19)10(14)4-7-16(20)9-21-12(17)8-11(14)16/h4,7,10-11,20H,3,5-6,8-9H2,1-2H3,(H,18,19) |
---|
Synonyms | Value | Source |
---|
4a-Hydroxy-7,10a-dimethyl-2-oxo-1H,2H,4H,4ah,6ah,7H,8H,9H,10H,10ah,10BH-naphtho[2,1-c]pyran-7-carboxylate | Generator |
|
---|
Chemical Formula | C16H22O5 |
---|
Average Mass | 294.3470 Da |
---|
Monoisotopic Mass | 294.14672 Da |
---|
IUPAC Name | 4a-hydroxy-7,10a-dimethyl-2-oxo-1H,2H,4H,4aH,6aH,7H,8H,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylic acid |
---|
Traditional Name | 4a-hydroxy-7,10a-dimethyl-2-oxo-1H,4H,6aH,8H,9H,10H,10bH-naphtho[2,1-c]pyran-7-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC12CCCC(C)(C1C=CC1(O)COC(=O)CC21)C(O)=O |
---|
InChI Identifier | InChI=1S/C16H22O5/c1-14-5-3-6-15(2,13(18)19)10(14)4-7-16(20)9-21-12(17)8-11(14)16/h4,7,10-11,20H,3,5-6,8-9H2,1-2H3,(H,18,19) |
---|
InChI Key | NVIADQMRRQMNGW-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 naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Naphthopyrans |
---|
Sub Class | Not Available |
---|
Direct Parent | Naphthopyrans |
---|
Alternative Parents | |
---|
Substituents | - Naphthopyran
- Naphthalene
- Delta valerolactone
- Delta_valerolactone
- Dicarboxylic acid or derivatives
- Pyran
- Oxane
- Tertiary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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 | |
---|