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

• ChemBase ID: 216320
• Molecular Formular: C24H31NO7
• Molecular Mass: 445.50544
• Monoisotopic Mass: 445.21005234
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N[C@H](C(=O)O)CC(C)C)OC(CC1)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C24H31NO7/c1-12(2)9-16(22(27)28)25-19(26)11-30-18-10-17-15(7-8-24(5,6)32-17)21-20(18)13(3)14(4)23(29)31-21/h10,12,16H,7-9,11H2,1-6H3,(H,25,26)(H,27,28)/t16-/m0/s1
• InChIKey: MPCYARBWROXLLB-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272230
• PubChem CID: 16406708

CALCULATED PROPERTIES

• Acid pKa: 3.1558785
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2215182
• LogD (pH = 7.4): 0.087258644
• Log P: 3.5401454
• Molar Refractivity: 117.1373 cm^3
• Polarizability: 45.651985 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