Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-12 16:55:25 UTC |
---|
Updated at | 2022-09-12 16:55:25 UTC |
---|
NP-MRD ID | NP0331009 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3-(chloromethyl)-6-hydroxy-4,7,7-trimethyl-3h,6h,8h-indeno[4,5-c]furan-1-one |
---|
Description | 3-(Chloromethyl)-6-hydroxy-4,7,7-trimethyl-1H,3H,6H,7H,8H-indeno[4,5-c]furan-1-one belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. 3-(chloromethyl)-6-hydroxy-4,7,7-trimethyl-3h,6h,8h-indeno[4,5-c]furan-1-one is found in Alcyonium antarcticum. 3-(Chloromethyl)-6-hydroxy-4,7,7-trimethyl-1H,3H,6H,7H,8H-indeno[4,5-c]furan-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC1=CC2=C(CC(C)(C)C2O)C2=C1C(CCl)OC2=O InChI=1S/C15H17ClO3/c1-7-4-8-9(5-15(2,3)13(8)17)12-11(7)10(6-16)19-14(12)18/h4,10,13,17H,5-6H2,1-3H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C15H17ClO3 |
---|
Average Mass | 280.7500 Da |
---|
Monoisotopic Mass | 280.08662 Da |
---|
IUPAC Name | 3-(chloromethyl)-6-hydroxy-4,7,7-trimethyl-1H,3H,6H,7H,8H-indeno[4,5-c]furan-1-one |
---|
Traditional Name | 3-(chloromethyl)-6-hydroxy-4,7,7-trimethyl-3H,6H,8H-indeno[4,5-c]furan-1-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1=CC2=C(CC(C)(C)C2O)C2=C1C(CCl)OC2=O |
---|
InChI Identifier | InChI=1S/C15H17ClO3/c1-7-4-8-9(5-15(2,3)13(8)17)12-11(7)10(6-16)19-14(12)18/h4,10,13,17H,5-6H2,1-3H3 |
---|
InChI Key | VHKCWJAOPJXMDF-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 benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzofurans |
---|
Sub Class | Benzofuranones |
---|
Direct Parent | Benzofuranones |
---|
Alternative Parents | |
---|
Substituents | - Benzofuranone
- Isobenzofuranone
- Phthalide
- Isocoumaran
- Indane
- Benzenoid
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Alkyl halide
- Alkyl chloride
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- Organohalogen compound
- Organochloride
- Organooxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic 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 | |
---|