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

• ChemBase ID: 196662
• Molecular Formular: C27H27NO7S
• Molecular Mass: 509.57078
• Monoisotopic Mass: 509.15082321
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)ccc(c3)OC)C)CCC)c1ccc(cc1)C
• Canonical SMILES: CCC[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2ccc(c1)OC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H27NO7S/c1-5-6-23(28-36(31,32)19-10-7-16(2)8-11-19)27(30)34-24-14-13-21-20-12-9-18(33-4)15-22(20)26(29)35-25(21)17(24)3/h7-15,23,28H,5-6H2,1-4H3/t23-/m1/s1
• InChIKey: XUGALSPKZBREAH-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164252572
• PubChem CID: 3285045

CALCULATED PROPERTIES

• Acid pKa: 10.361547
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.4418917
• LogD (pH = 7.4): 5.441477
• Log P: 5.441897
• Molar Refractivity: 134.7895 cm^3
• Polarizability: 53.97669 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds