8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 195537
• Molecular Formular: C26H31NO6S
• Molecular Mass: 485.59244
• Monoisotopic Mass: 485.18720872
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2c(c(cc(=O)o2)CCC)cc1)C)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C26H31NO6S/c1-6-7-19-15-24(28)33-25-18(5)23(13-12-21(19)25)32-26(29)22(14-16(2)3)27-34(30,31)20-10-8-17(4)9-11-20/h8-13,15-16,22,27H,6-7,14H2,1-5H3/t22-/m0/s1
• InChIKey: SSRVCFLTVRJHID-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164251447
• PubChem CID: 1749158

CALCULATED PROPERTIES

• Acid pKa: 10.361514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.933146
• LogD (pH = 7.4): 5.932731
• Log P: 5.9331512
• Molar Refractivity: 130.9684 cm^3
• Polarizability: 51.426414 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