7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-3-benzyl-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 203067
• Molecular Formular: C29H33NO5
• Molecular Mass: 475.57602
• Monoisotopic Mass: 475.23587316
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C29H33NO5/c1-19-23-11-12-25(20(2)27(23)35-28(32)24(19)16-21-8-4-3-5-9-21)34-18-26(31)30-15-14-29(33)13-7-6-10-22(29)17-30/h3-5,8-9,11-12,22,33H,6-7,10,13-18H2,1-2H3/t22-,29-/m0/s1
• InChIKey: LIXQPAOCXJANOU-ZTOMLWHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-3-benzyl-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-3-benzyl-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164258977
• PubChem CID: 16400512

CALCULATED PROPERTIES

• Acid pKa: 14.466875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1121454
• LogD (pH = 7.4): 4.1121454
• Log P: 4.1121454
• Molar Refractivity: 134.19 cm^3
• Polarizability: 52.0436 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds