(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

• ChemBase ID: 190482
• Molecular Formular: C21H29NO4
• Molecular Mass: 359.45926
• Monoisotopic Mass: 359.20965841
• SMILES: N12[C@@H]([C@H](COC(=O)/C=C/c3cc(c(cc3)OC)OC)CCC1)CCCC2
• Canonical SMILES: COc1cc(/C=C/C(=O)OC[C@@H]2CCCN3[C@@H]2CCCC3)ccc1OC
• InChI: InChI=1S/C21H29NO4/c1-24-19-10-8-16(14-20(19)25-2)9-11-21(23)26-15-17-6-5-13-22-12-4-3-7-18(17)22/h8-11,14,17-18H,3-7,12-13,15H2,1-2H3/b11-9+/t17-,18+/m0/s1
• InChIKey: QROSMYNPMUCJFW-QWXXHLNBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246392
• PubChem CID: 6348702

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3170519
• LogD (pH = 7.4): 1.7516646
• Log P: 3.639068
• Molar Refractivity: 102.7379 cm^3
• Polarizability: 39.967636 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds