6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 199381
• Molecular Formular: C25H27NO6S
• Molecular Mass: 469.54998
• Monoisotopic Mass: 469.15590859
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1)CCCC3)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCCC1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H27NO6S/c1-15(2)23(26-33(29,30)18-11-8-16(3)9-12-18)25(28)31-17-10-13-20-19-6-4-5-7-21(19)24(27)32-22(20)14-17/h8-15,23,26H,4-7H2,1-3H3/t23-/m0/s1
• InChIKey: MYSPCPJJRGUSOK-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate
• IUPAC Traditional name: 6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

Database IDs

• PubChem SID: 164255291
• PubChem CID: 16399394

CALCULATED PROPERTIES

• Acid pKa: 10.360709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9849343
• LogD (pH = 7.4): 4.9845185
• Log P: 4.9849396
• Molar Refractivity: 123.8041 cm^3
• Polarizability: 48.94031 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds