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

• ChemBase ID: 216280
• Molecular Formular: C28H31NO7
• Molecular Mass: 493.54824
• Monoisotopic Mass: 493.21005234
• SMILES: c1(c2c(oc(=O)c1Cc1ccccc1)c1c(cc2OCC(=O)NCCCC(=O)O)OC(CC1)(C)C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)Cc1ccccc1)NCCCC(=O)O
• InChI: InChI=1S/C28H31NO7/c1-17-20(14-18-8-5-4-6-9-18)27(33)35-26-19-11-12-28(2,3)36-21(19)15-22(25(17)26)34-16-23(30)29-13-7-10-24(31)32/h4-6,8-9,15H,7,10-14,16H2,1-3H3,(H,29,30)(H,31,32)
• InChIKey: WPOAGYLMUUXAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272190
• PubChem CID: 16406678

CALCULATED PROPERTIES

• Acid pKa: 3.7474792
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.068384
• LogD (pH = 7.4): 0.5356005
• Log P: 3.8213177
• Molar Refractivity: 133.1202 cm^3
• Polarizability: 51.529156 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds