Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-10 13:16:23 UTC |
---|
Updated at | 2022-09-10 13:16:23 UTC |
---|
NP-MRD ID | NP0300715 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3-(hydroxymethyl)-9,9a-dimethyl-2h,4h,5h,5ah,6h,7h,8h,9h,9bh-naphtho[1,2-b]furan-4,7-diol |
---|
Description | 3-(Hydroxymethyl)-9,9a-dimethyl-2H,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-b]furan-4,7-diol belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 3-(Hydroxymethyl)-9,9a-dimethyl-2H,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-b]furan-4,7-diol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC1CC(O)CC2CC(O)C3=C(CO)COC3C12C InChI=1S/C15H24O4/c1-8-3-11(17)4-10-5-12(18)13-9(6-16)7-19-14(13)15(8,10)2/h8,10-12,14,16-18H,3-7H2,1-2H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C15H24O4 |
---|
Average Mass | 268.3530 Da |
---|
Monoisotopic Mass | 268.16746 Da |
---|
IUPAC Name | 3-(hydroxymethyl)-9,9a-dimethyl-2H,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-b]furan-4,7-diol |
---|
Traditional Name | 3-(hydroxymethyl)-9,9a-dimethyl-2H,4H,5H,5aH,6H,7H,8H,9H,9bH-naphtho[1,2-b]furan-4,7-diol |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1CC(O)CC2CC(O)C3=C(CO)COC3C12C |
---|
InChI Identifier | InChI=1S/C15H24O4/c1-8-3-11(17)4-10-5-12(18)13-9(6-16)7-19-14(13)15(8,10)2/h8,10-12,14,16-18H,3-7H2,1-2H3 |
---|
InChI Key | QEXRZUDGYUWYSA-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 naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four 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 | Naphthofurans |
---|
Sub Class | Not Available |
---|
Direct Parent | Naphthofurans |
---|
Alternative Parents | |
---|
Substituents | - Naphthofuran
- Dihydrofuran
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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 | |
---|