1,4a-Dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
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Basic information
- CAS
112989-11-4- Standard SMILES
CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C- InChIKey
NFWKVWVWBFBAOV-UHFFFAOYSA-N- Molecular formula
- C20H28O2
- Average molar mass
- 300.4 g/mol
- Monoisotopic mass
- 300.20893013
Overview
dehydroabietic acid has been reported in Pinus sylvestris, Pinus strobus, and other organisms with data available.
Names & identifiers
- Preferred name
- 1,4a-Dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
- IUPAC
- 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
- English name
- 7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenecarboxylic acid
- Molecular formula
- C20H28O2
- Molecular weight
- 300.44
Names & synonyms
1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acidRefChem:1053393112989-11-41-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,10a.alpha.)]-Dehydroabietic acid [M+H]+Oprea1_166992Oprea1_828433orb1222612SCHEMBL2603437NFWKVWVWBFBAOV-UHFFFAOYSA-NDTXSID2013621521,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid-, [1R-(1.alpha.,4a.beta.,10a.alpha.)]-
Show more names
7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenecarboxylic acid1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-
NSC59954NSC-59954AKOS000673132AKOS021983985DB-043967ST50000529SR-01000388351SR-01000388351-1
Properties
Computed structural propertiesFilling in
- XLogP
- 5.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 443
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical diffusion
Related reactions
0 records
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Compound notes
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