(2R)-2-phenyl-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)acetic acid

• ChemBase ID: 218432
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)N[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C25H25NO6/c1-14-17-11-16-9-10-25(2,3)32-19(16)13-20(17)31-24(30)18(14)12-21(27)26-22(23(28)29)15-7-5-4-6-8-15/h4-8,11,13,22H,9-10,12H2,1-3H3,(H,26,27)(H,28,29)/t22-/m1/s1
• InChIKey: QIIKFMIAUASZHX-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-phenyl-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)acetic acid
• IUPAC Traditional name: (R)-phenyl(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)acetic acid

Database IDs

• PubChem SID: 164274342
• PubChem CID: 16408397

CALCULATED PROPERTIES

• Acid pKa: 3.345058
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.317701
• LogD (pH = 7.4): 0.04155257
• Log P: 3.4577153
• Molar Refractivity: 117.0463 cm^3
• Polarizability: 45.316082 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds