Basic information
- CAS
5947-57-9- Standard SMILES
CC(C)C1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC13- InChIKey
JFNMDFQLQLNEDU-UHFFFAOYSA-N- Molecular formula
- C20H30O2
- Average molar mass
- 302.5 g/mol
- Monoisotopic mass
- 302.2245802
Names & identifiers
- Preferred name
- 8,12-Cycloabiet-13-en-18-oic acid
- IUPAC
- 5,9-dimethyl-13-propan-2-yltetracyclo[8.4.0.01,12.04,9]tetradec-13-ene-5-carboxylic acid
- English name
- (1aR,3aR)-1,1a,5,5aα,6,7,8,9,9a,9bα-Decahydro-6,9aβ-dimethyl-2-(1-methylethyl)-4H-cyclobuta[2,3]cyclobuta[1,2-a]naphthalene-6α-carboxylic acid
- Molecular formula
- C20H30O2
- Molecular weight
- 302.45
Names & synonyms
5947-57-98,12-cycloabiet-13-en-18-oic acidNSC149521DTXSID60974874NSC-149521(1aR,3aR)-1,1a,5,5aalpha,6,7,8,9,9a,9balpha-Decahydro-6,9abeta-dimethyl-2-(1-methylethyl)-4H-cyclobuta[2,3]cyclobuta[1,2-a]naphthalene-6alpha-carboxylic acidPhotolevopimaric acid(1aR,3aR)-1,1a,5,5aα,6,7,8,9,9a,9bα-Decahydro-6,9aβ-dimethyl-2-(1-methylethyl)-4H-cyclobuta[2,3]cyclobuta[1,2-a]naphthalene-6α-carboxylic acid4H-Cyclobuta[2,3]cyclobuta[1,2-a]naphthalene-6-carboxylic acid, 1,1a,5,5a,6,7,8,9,9a,9b-decahydro-6,9a-dimethyl-2-(1-methylethyl)-, (1aR,3aR,5aR,6S,9aR,9bS)- (9CI)
Database identifiers
- CAS
5947-57-9- PubChem CID
- 288347
- DTXSID
DTXSID60974874
Properties
Computed structural properties
- XLogP
- 5.1
- 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
- 562
Physicochemical properties
- Melting point
- 113 · 113.0-114.5 °C
- Boiling point
- 417.565 · 417.565±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.105 · 1.105±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.689 · 4.689±0.60(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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