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

• ChemBase ID: 219830
• Molecular Formular: C24H31NO7
• Molecular Mass: 445.50544
• Monoisotopic Mass: 445.21005234
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@@H](C(=O)O)CC(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)CC(C)C)c(=O)o2
• InChI: InChI=1S/C24H31NO7/c1-12(2)9-16(22(27)28)25-19(26)10-15-13(3)20-18(30-6)11-17-14(21(20)31-23(15)29)7-8-24(4,5)32-17/h11-12,16H,7-10H2,1-6H3,(H,25,26)(H,27,28)/t16-/m1/s1
• InChIKey: UCUPRFHGGKYHEW-MRXNPFEDSA-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)-4-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)-4-methylpentanoic acid

Database IDs

• PubChem SID: 164275740
• PubChem CID: 17571715

CALCULATED PROPERTIES

• Acid pKa: 3.3062694
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0095824
• LogD (pH = 7.4): -0.23827696
• Log P: 3.186489
• Molar Refractivity: 117.3191 cm^3
• Polarizability: 45.6524 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