(2R)-2-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)-2-phenylacetic acid

• ChemBase ID: 219472
• Molecular Formular: C26H27NO7
• Molecular Mass: 465.49508
• Monoisotopic Mass: 465.17875221
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@@H](C(=O)O)c1ccccc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N[C@H](c1ccccc1)C(=O)O)c(=O)o2
• InChI: InChI=1S/C26H27NO7/c1-14-17(12-20(28)27-22(24(29)30)15-8-6-5-7-9-15)25(31)33-23-16-10-11-26(2,3)34-18(16)13-19(32-4)21(14)23/h5-9,13,22H,10-12H2,1-4H3,(H,27,28)(H,29,30)/t22-/m1/s1
• InChIKey: SCGOESUFBIZPNO-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275382
• PubChem CID: 16409377

CALCULATED PROPERTIES

• Acid pKa: 3.1464405
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.97260374
• LogD (pH = 7.4): -0.15435727
• Log P: 3.300044
• Molar Refractivity: 123.5095 cm^3
• Polarizability: 47.8556 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds