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

• ChemBase ID: 215629
• Molecular Formular: C26H27NO7
• Molecular Mass: 465.49508
• Monoisotopic Mass: 465.17875221
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C26H27NO7/c1-15-11-22(29)33-24-17-9-10-26(2,3)34-19(17)13-20(23(15)24)32-14-21(28)27-18(25(30)31)12-16-7-5-4-6-8-16/h4-8,11,13,18H,9-10,12,14H2,1-3H3,(H,27,28)(H,30,31)/t18-/m0/s1
• InChIKey: RNQGLADNZZASLE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271539
• PubChem CID: 16406199

CALCULATED PROPERTIES

• Acid pKa: 3.172905
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.244108
• LogD (pH = 7.4): 0.09672188
• Log P: 3.5468113
• Molar Refractivity: 123.7256 cm^3
• Polarizability: 47.859158 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds