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

• ChemBase ID: 197578
• Molecular Formular: C27H31NO6S
• Molecular Mass: 497.60314
• Monoisotopic Mass: 497.18720872
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)CCCC3)C)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C27H31NO6S/c1-5-17(3)24(28-35(31,32)19-12-10-16(2)11-13-19)27(30)33-23-15-14-21-20-8-6-7-9-22(20)26(29)34-25(21)18(23)4/h10-15,17,24,28H,5-9H2,1-4H3/t17-,24-/m0/s1
• InChIKey: FTVOPBJHRUNGHM-XDHUDOTRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253488
• PubChem CID: 1751339

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.9429245
• LogD (pH = 7.4): 5.9425087
• Log P: 5.9429297
• Molar Refractivity: 133.4463 cm^3
• Polarizability: 52.541054 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