3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 198161
• Molecular Formular: C31H33NO6S
• Molecular Mass: 547.66182
• Monoisotopic Mass: 547.20285878
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c(c(c2cc1)C)Cc1ccccc1)C)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C31H33NO6S/c1-19(2)17-27(32-39(35,36)24-13-11-20(3)12-14-24)31(34)37-28-16-15-25-21(4)26(18-23-9-7-6-8-10-23)30(33)38-29(25)22(28)5/h6-16,19,27,32H,17-18H2,1-5H3/t27-/m1/s1
• InChIKey: HZARIOYAWMEIRV-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164254071
• PubChem CID: 1752586

CALCULATED PROPERTIES

• Acid pKa: 10.361514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.017932
• LogD (pH = 7.4): 7.017517
• Log P: 7.017937
• Molar Refractivity: 150.8195 cm^3
• Polarizability: 59.16399 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds