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

• ChemBase ID: 200399
• Molecular Formular: C28H33NO4
• Molecular Mass: 447.56592
• Monoisotopic Mass: 447.24095854
• SMILES: N1([C@@H](c2cc3c(OCO3)cc2)[C@H]2[C@](CC1)(O)CCCC2)C(=O)/C=C/c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H]([C@@H]1c1ccc3c(c1)OCO3)CCCC2)O)/C=C/c1ccc(cc1)C(C)C
• InChI: InChI=1S/C28H33NO4/c1-19(2)21-9-6-20(7-10-21)8-13-26(30)29-16-15-28(31)14-4-3-5-23(28)27(29)22-11-12-24-25(17-22)33-18-32-24/h6-13,17,19,23,27,31H,3-5,14-16,18H2,1-2H3/b13-8+/t23-,27-,28-/m0/s1
• InChIKey: AVKOXLQFEXCUQS-SBRUMCDPSA-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-[4-(propan-2-yl)phenyl]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-(4-isopropylphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164256309
• PubChem CID: 16399631

CALCULATED PROPERTIES

• Acid pKa: 14.44972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.010123
• LogD (pH = 7.4): 5.010301
• Log P: 5.0103035
• Molar Refractivity: 129.0177 cm^3
• Polarizability: 50.128056 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds