2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide

• ChemBase ID: 217963
• Molecular Formular: C27H31NO6S
• Molecular Mass: 497.60314
• Monoisotopic Mass: 497.18720872
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)N[C@@H](CCSC)CO)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: CSCC[C@H](NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1)CO
• InChI: InChI=1S/C27H31NO6S/c1-27(2)11-9-19-21(34-27)14-22(32-16-23(30)28-18(15-29)10-12-35-3)25-20(13-24(31)33-26(19)25)17-7-5-4-6-8-17/h4-8,13-14,18,29H,9-12,15-16H2,1-3H3,(H,28,30)/t18-/m0/s1
• InChIKey: JCISCULGQAOBHK-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide
• IUPAC Traditional name: 2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide

Database IDs

• PubChem SID: 164273873
• PubChem CID: 16407950

CALCULATED PROPERTIES

• Acid pKa: 13.345266
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3554428
• LogD (pH = 7.4): 3.3554423
• Log P: 3.3554428
• Molar Refractivity: 145.5986 cm^3
• Polarizability: 52.8303 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds