(2R)-2-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 221252
• Molecular Formular: C26H27NO7S
• Molecular Mass: 497.56008
• Monoisotopic Mass: 497.15082321
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)N[C@H](C(=O)O)CSC)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C26H27NO7S/c1-26(2)10-9-16-19(34-26)12-20(32-13-21(28)27-18(14-35-3)25(30)31)23-17(11-22(29)33-24(16)23)15-7-5-4-6-8-15/h4-8,11-12,18H,9-10,13-14H2,1-3H3,(H,27,28)(H,30,31)/t18-/m0/s1
• InChIKey: LKJMJCPFBMOFLA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164277162
• PubChem CID: 42507403

CALCULATED PROPERTIES

• Acid pKa: 2.9890714
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9873238
• LogD (pH = 7.4): -0.016027382
• Log P: 3.45985
• Molar Refractivity: 140.7546 cm^3
• Polarizability: 50.91611 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds