Methyl vinhaticoate
Basic information
- CAS
4614-52-2- Standard SMILES
COC(=O)C1=CC=CC2(C)[C@@H]1C=C[C@H]1C=c3c(C)c(C)oc3=C[C@H]12- InChIKey
WGCKZFPSDZZTHX-UXFJYJMNSA-N- Molecular formula
- C21H22O3
- Average molar mass
- 322.4 g/mol
- Monoisotopic mass
- 322.15689456
Names & identifiers
- Preferred name
- Methyl vinhaticoate
- IUPAC
- methyl (4aS,6aS,11aS)-8,9,11b-trimethyl-6a,11a-dihydro-4aH-naphtho[2,1-f][1]benzofuran-4-carboxylate
Names & synonyms
Methyl vinhaticoate4614-52-2Methyl 1,2,3,4abeta,5,6,6aalpha,7,11,11abeta,11b-dodecahydro-4alpha,7beta,11balpha-trimethylphenanthro(3,2-b)furan-4-carboxylatePhenanthro(3,2-b)furan-4-carboxylic acid, 1,2,3,4abeta,5,6,6aalpha,7,11,11abeta,11b-dodecahydro-4alpha,7beta,11balpha-trimethyl-, methyl esterDTXSID50963510Methyl 8,9,11b-trimethyl-4a,6a,11a,11b-tetrahydrophenanthro[3,2-b]furan-4-carboxylateMethyl (4aS,6aS,11aS)-8,9,11b-trimethyl-4a,6a,11a,11b-tetrahydrophenanthro[3,2-b]furan-4-carboxylate
Database identifiers
- CAS
4614-52-2- PubChem CID
- 6452044
- DTXSID
DTXSID50963510
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 803
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…