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

• ChemBase ID: 219100
• Molecular Formular: C22H27NO7
• Molecular Mass: 417.45228
• Monoisotopic Mass: 417.17875221
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCCC(=O)O)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCCC(=O)O)c(=O)o2
• InChI: InChI=1S/C22H27NO7/c1-12-14(10-17(24)23-9-5-6-18(25)26)21(27)29-20-13-7-8-22(2,3)30-15(13)11-16(28-4)19(12)20/h11H,5-10H2,1-4H3,(H,23,24)(H,25,26)
• InChIKey: FLDGBRWZDUOWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275010
• PubChem CID: 16409019

CALCULATED PROPERTIES

• Acid pKa: 3.8143585
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.20095794
• LogD (pH = 7.4): -1.366442
• Log P: 1.8892887
• Molar Refractivity: 108.606 cm^3
• Polarizability: 41.989346 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