3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 196713
• Molecular Formular: C25H29NO6S
• Molecular Mass: 471.56586
• Monoisotopic Mass: 471.17155865
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c2c(c(c(=O)oc2cc(c1)C)C)C)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H29NO6S/c1-14(2)11-20(26-33(29,30)19-9-7-15(3)8-10-19)25(28)32-22-13-16(4)12-21-23(22)17(5)18(6)24(27)31-21/h7-10,12-14,20,26H,11H2,1-6H3/t20-/m1/s1
• InChIKey: DTBMEQQJDRPIRB-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 3,4,7-trimethyl-2-oxochromen-5-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164252623
• PubChem CID: 1749443

CALCULATED PROPERTIES

• Acid pKa: 10.361514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4395595
• LogD (pH = 7.4): 5.439144
• Log P: 5.4395647
• Molar Refractivity: 126.1235 cm^3
• Polarizability: 49.5889 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