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

• ChemBase ID: 219456
• Molecular Formular: C23H29NO7
• Molecular Mass: 431.47886
• Monoisotopic Mass: 431.19440227
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@H](C(=O)O)C(C)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N[C@H](C(=O)O)C(C)C)c(=O)o2
• InChI: InChI=1S/C23H29NO7/c1-11(2)19(21(26)27)24-17(25)9-14-12(3)18-16(29-6)10-15-13(20(18)30-22(14)28)7-8-23(4,5)31-15/h10-11,19H,7-9H2,1-6H3,(H,24,25)(H,26,27)/t19-/m0/s1
• InChIKey: ZOCGYEDORAGMOT-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275366
• PubChem CID: 16409361

CALCULATED PROPERTIES

• Acid pKa: 3.2262983
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.56731445
• LogD (pH = 7.4): -0.62082744
• Log P: 2.819874
• Molar Refractivity: 112.6411 cm^3
• Polarizability: 43.82033 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