(2E)-1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-{4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl}prop-2-en-1-one

• ChemBase ID: 202367
• Molecular Formular: C26H29Cl2NO4
• Molecular Mass: 490.41876
• Monoisotopic Mass: 489.14736377
• SMILES: N1(C(=O)/C=C/c2cc(c(OCc3c(Cl)cccc3Cl)cc2)OC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)ccc1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H29Cl2NO4/c1-32-24-15-18(8-10-23(24)33-17-20-21(27)6-4-7-22(20)28)9-11-25(30)29-14-13-26(31)12-3-2-5-19(26)16-29/h4,6-11,15,19,31H,2-3,5,12-14,16-17H2,1H3/b11-9+/t19-,26-/m0/s1
• InChIKey: VATUKPQJUNZBET-SIMBLGBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-{4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-{4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl}prop-2-en-1-one

Database IDs

• PubChem SID: 164258277
• PubChem CID: 16400119

CALCULATED PROPERTIES

• Acid pKa: 14.470194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.974814
• LogD (pH = 7.4): 4.9750376
• Log P: 4.975041
• Molar Refractivity: 131.9258 cm^3
• Polarizability: 51.01756 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds