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

• ChemBase ID: 119695
• Molecular Formular: C19H22O6
• Molecular Mass: 346.37438
• Monoisotopic Mass: 346.14163842
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)O)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)O)c(=O)o2
• InChI: InChI=1S/C19H22O6/c1-10-11(5-6-15(20)21)18(22)24-17-12-7-8-19(2,3)25-13(12)9-14(23-4)16(10)17/h9H,5-8H2,1-4H3,(H,20,21)
• InChIKey: QJTJZLXNETXUGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107739
• PubChem CID: 8022444

CALCULATED PROPERTIES

• Acid pKa: 3.6005805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0186689
• LogD (pH = 7.4): -0.42937022
• Log P: 2.9134667
• Molar Refractivity: 90.9491 cm^3
• Polarizability: 35.222878 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds