(1R,4aS,8aS)-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-4a-ol hydrochloride

• ChemBase ID: 184795
• Molecular Formular: C18H28ClNO4
• Molecular Mass: 357.87222
• Monoisotopic Mass: 357.17068606
• SMILES: c1([C@H]2[C@H]3[C@](CCN2)(O)CCCC3)cc(c(c(c1)OC)OC)OC.Cl
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@@H]1NCC[C@@]2([C@H]1CCCC2)O.Cl
• InChI: InChI=1S/C18H27NO4.ClH/c1-21-14-10-12(11-15(22-2)17(14)23-3)16-13-6-4-5-7-18(13,20)8-9-19-16;/h10-11,13,16,19-20H,4-9H2,1-3H3;1H/t13-,16-,18-;/m0./s1
• InChIKey: HDKBVFYJNQWNJM-IMEUVMEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-4a-ol hydrochloride
• IUPAC Traditional name: (1R,4aS,8aS)-1-(3,4,5-trimethoxyphenyl)-octahydro-1H-isoquinolin-4a-ol hydrochloride

Database IDs

• PubChem SID: 164240705
• PubChem CID: 52993395

CALCULATED PROPERTIES

• Acid pKa: 14.452213
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3526049
• LogD (pH = 7.4): 0.09589501
• Log P: 1.6996729
• Molar Refractivity: 88.4675 cm^3
• Polarizability: 35.1456 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds