(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-2-(2-methoxybenzoyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 200118
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: N1(C(=O)c2c(OC)cccc2)[C@@H](c2cc3c(OCO3)cc2)[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1ccccc1C(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccc3c(c1)OCO3)CCCC2)O
• InChI: InChI=1S/C24H27NO5/c1-28-19-8-3-2-6-17(19)23(26)25-13-12-24(27)11-5-4-7-18(24)22(25)16-9-10-20-21(14-16)30-15-29-20/h2-3,6,8-10,14,18,22,27H,4-5,7,11-13,15H2,1H3/t18-,22-,24-/m0/s1
• InChIKey: VWDNSPWTCANNKW-OEOAZWSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-2-(2-methoxybenzoyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-2-(2-methoxybenzoyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164256028
• PubChem CID: 11875284

CALCULATED PROPERTIES

• Acid pKa: 14.449719
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1023645
• LogD (pH = 7.4): 3.1023655
• Log P: 3.1023655
• Molar Refractivity: 111.5444 cm^3
• Polarizability: 43.48178 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds