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

• ChemBase ID: 196809
• 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)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C31H33NO6S/c1-6-20(3)28(32-39(35,36)24-14-12-19(2)13-15-24)31(34)37-27-17-16-25-21(4)26(18-23-10-8-7-9-11-23)30(33)38-29(25)22(27)5/h7-17,20,28,32H,6,18H2,1-5H3/t20-,28+/m0/s1
• InChIKey: OGGGNHVDFFTDDP-WTYVLRPYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252719
• PubChem CID: 1749664

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.0958858
• LogD (pH = 7.4): 7.09547
• Log P: 7.095891
• Molar Refractivity: 150.7425 cm^3
• Polarizability: 59.163986 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