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

• ChemBase ID: 199048
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: N1([C@@H](c2cc3c(OCO3)cc2)[C@H]2[C@](CC1)(O)CCCC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccc3c(c1)OCO3)CCCC2)O
• InChI: InChI=1S/C18H23NO4/c1-12(20)19-9-8-18(21)7-3-2-4-14(18)17(19)13-5-6-15-16(10-13)23-11-22-15/h5-6,10,14,17,21H,2-4,7-9,11H2,1H3/t14-,17-,18-/m0/s1
• InChIKey: MXPFJCXEMHWAMM-WBAXXEDZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254958
• PubChem CID: 11875220

CALCULATED PROPERTIES

• Acid pKa: 14.449753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4058614
• LogD (pH = 7.4): 1.4058623
• Log P: 1.4058625
• Molar Refractivity: 84.4107 cm^3
• Polarizability: 33.434235 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds