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

• ChemBase ID: 197381
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2c(c(cc(=O)o2)C)cc1)C)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H27NO6S/c1-6-15(3)22(25-32(28,29)18-9-7-14(2)8-10-18)24(27)30-20-12-11-19-16(4)13-21(26)31-23(19)17(20)5/h7-13,15,22,25H,6H2,1-5H3/t15-,22-/m0/s1
• InChIKey: SYLFMCPPXNXABU-NYHFZMIOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253291
• PubChem CID: 1750995

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1219625
• LogD (pH = 7.4): 5.1215467
• Log P: 5.121968
• Molar Refractivity: 121.6894 cm^3
• Polarizability: 47.75225 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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