3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 197174
• Molecular Formular: C27H31NO6S
• Molecular Mass: 497.60314
• Monoisotopic Mass: 497.18720872
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c2c3c(c(=O)oc2cc(c1)C)CCCC3)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C27H31NO6S/c1-16(2)13-22(28-35(31,32)19-11-9-17(3)10-12-19)27(30)34-24-15-18(4)14-23-25(24)20-7-5-6-8-21(20)26(29)33-23/h9-12,14-16,22,28H,5-8,13H2,1-4H3/t22-/m0/s1
• InChIKey: DCRUGNFMXLAURS-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164253084
• PubChem CID: 1750558

CALCULATED PROPERTIES

• Acid pKa: 10.361514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.8649707
• LogD (pH = 7.4): 5.864556
• Log P: 5.864976
• Molar Refractivity: 133.5233 cm^3
• Polarizability: 52.54113 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