(2E)-1-[(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 200120
• Molecular Formular: C28H33NO7
• Molecular Mass: 495.56412
• Monoisotopic Mass: 495.2257024
• SMILES: N1([C@@H](c2cc3c(OCO3)cc2)[C@H]2[C@](CC1)(O)CCCC2)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CC[C@@]3([C@H]([C@@H]2c2ccc4c(c2)OCO4)CCCC3)O)cc(c1OC)OC
• InChI: InChI=1S/C28H33NO7/c1-32-23-14-18(15-24(33-2)27(23)34-3)7-10-25(30)29-13-12-28(31)11-5-4-6-20(28)26(29)19-8-9-21-22(16-19)36-17-35-21/h7-10,14-16,20,26,31H,4-6,11-13,17H2,1-3H3/b10-7+/t20-,26-,28-/m0/s1
• InChIKey: HVOLBQUGFVRMJR-QQJVPVJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164256030
• PubChem CID: 16399565

CALCULATED PROPERTIES

• Acid pKa: 14.44972
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.2921004
• LogD (pH = 7.4): 3.2922783
• Log P: 3.2922807
• Molar Refractivity: 134.2165 cm^3
• Polarizability: 52.261513 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds