(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,3,4-trimethoxybenzoate

• ChemBase ID: 190372
• Molecular Formular: C20H29NO5
• Molecular Mass: 363.44796
• Monoisotopic Mass: 363.20457303
• SMILES: c1(c(c(c(cc1)OC)OC)OC)C(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H29NO5/c1-23-17-10-9-15(18(24-2)19(17)25-3)20(22)26-13-14-7-6-12-21-11-5-4-8-16(14)21/h9-10,14,16H,4-8,11-13H2,1-3H3/t14-,16+/m0/s1
• InChIKey: QOTCLHZBDMFRSJ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,3,4-trimethoxybenzoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,3,4-trimethoxybenzoate

Database IDs

• PubChem SID: 164246282
• PubChem CID: 11874156

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.37402603
• LogD (pH = 7.4): 1.0699986
• Log P: 2.9428058
• Molar Refractivity: 99.4554 cm^3
• Polarizability: 38.96282 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds