Basic information
- CAS
110936-78-2- Standard SMILES
COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3C(=O)CC12- InChIKey
URPBIQPJABGDJD-UHFFFAOYSA-N- Molecular formula
- C21H28O3
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.20384475
Names & identifiers
- Preferred name
- 7-Oxodehydroabietic acid, methyl ester
- IUPAC
- methyl 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
Names & synonyms
7-Oxodehydroabietic acid, methyl ester110936-78-2SCHEMBL15339316URPBIQPJABGDJD-UHFFFAOYSA-NDTXSID501363123PD118982NS00134234Methyl 7-oxoabieta-9(11),8(14),12-trien-18-oate #
Database identifiers
- CAS
110936-78-2- PubChem CID
- 620189
- DTXSID
DTXSID501363123
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 525
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…