4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 196702
• Molecular Formular: C27H27NO6S
• Molecular Mass: 493.57138
• Monoisotopic Mass: 493.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)cccc3)C)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2cccc1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C27H27NO6S/c1-16(2)15-23(28-35(31,32)19-11-9-17(3)10-12-19)27(30)33-24-14-13-21-20-7-5-6-8-22(20)26(29)34-25(21)18(24)4/h5-14,16,23,28H,15H2,1-4H3/t23-/m1/s1
• InChIKey: YLAHARPFSUADOY-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 4-methyl-6-oxobenzo[c]chromen-3-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164252612
• PubChem CID: 1749425

CALCULATED PROPERTIES

• Acid pKa: 10.361514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.886582
• LogD (pH = 7.4): 5.886167
• Log P: 5.886587
• Molar Refractivity: 132.8749 cm^3
• Polarizability: 53.29406 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