Benzoic acid, 3,4,5-trimethoxy-, decahydro-2-methyl-5-isoquinolyl ester, cis-
Basic information
- CAS
18429-98-6- Standard SMILES
COc1cc(C(=O)OC2CCC[C@@H]3CN(C)CC[C@H]23)cc(OC)c1OC- InChIKey
ITPBBIALPUKKHC-YISXUXMPSA-N- Molecular formula
- C20H29NO5
- Average molar mass
- 363.4 g/mol
- Monoisotopic mass
- 363.20457303
Names & identifiers
- Preferred name
- Benzoic acid, 3,4,5-trimethoxy-, decahydro-2-methyl-5-isoquinolyl ester, cis-
- IUPAC
- [(4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl] 3,4,5-trimethoxybenzoate
Names & synonyms
BENZOIC ACID, 3,4,5-TRIMETHOXY-, DECAHYDRO-2-METHYL-5-ISOQUINOLYL ESTER, cis-18429-98-6RefChem:10790215-Isoquinolinol, decahydro-2-methyl-, 3,4,5-trimethoxybenzoate, (Z)-cis-3,4,5-Trimethoxybenzoic acid decahydro-2-methyl-5-isoquinolyl estercis-5,9,10-H-5-(3,4,5-Trimethoxybenzoyloxy)-2-methyldecahydroisoquinoline
Database identifiers
- CAS
18429-98-6- PubChem CID
- 29071
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 57.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 459
Experimental & physicochemical properties
LogP0.58
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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