7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-3-benzyl-6-chloro-4-methyl-2H-chromen-2-one

• ChemBase ID: 202951
• Molecular Formular: C28H30ClNO5
• Molecular Mass: 495.9945
• Monoisotopic Mass: 495.18125075
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1cc2oc(=O)c(c(c2cc1Cl)C)Cc1ccccc1
• InChI: InChI=1S/C28H30ClNO5/c1-18-21-14-23(29)25(15-24(21)35-27(32)22(18)13-19-7-3-2-4-8-19)34-17-26(31)30-12-11-28(33)10-6-5-9-20(28)16-30/h2-4,7-8,14-15,20,33H,5-6,9-13,16-17H2,1H3/t20-,28-/m0/s1
• InChIKey: RSAHGQOQVREUDB-MMTVBGGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-3-benzyl-6-chloro-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-3-benzyl-6-chloro-4-methylchromen-2-one

Database IDs

• PubChem SID: 164258861
• PubChem CID: 16400454

CALCULATED PROPERTIES

• Acid pKa: 14.46686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2027683
• LogD (pH = 7.4): 4.2027683
• Log P: 4.2027683
• Molar Refractivity: 133.9536 cm^3
• Polarizability: 52.17552 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