6-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-3-(3-methoxyphenyl)-5-methyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 203692
• Molecular Formular: C30H31NO6
• Molecular Mass: 501.57024
• Monoisotopic Mass: 501.21513772
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1cc(OC)ccc1)c2)C)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1cccc(c1)c1coc2c1cc1c(c2)oc(=O)c(c1C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C30H31NO6/c1-18-22-13-24-25(19-6-5-8-21(12-19)35-2)17-36-26(24)15-27(22)37-29(33)23(18)14-28(32)31-11-10-30(34)9-4-3-7-20(30)16-31/h5-6,8,12-13,15,17,20,34H,3-4,7,9-11,14,16H2,1-2H3/t20-,30-/m0/s1
• InChIKey: KLYCQMTVPQUKTI-WRGVRERRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-3-(3-methoxyphenyl)-5-methyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-3-(3-methoxyphenyl)-5-methylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164259602
• PubChem CID: 16400873

CALCULATED PROPERTIES

• Acid pKa: 14.281564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4730434
• LogD (pH = 7.4): 3.4730434
• Log P: 3.4730437
• Molar Refractivity: 138.6119 cm^3
• Polarizability: 56.014065 Å^3
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds