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

• ChemBase ID: 208710
• Molecular Formular: C17H18O6
• Molecular Mass: 318.32122
• Monoisotopic Mass: 318.1103383
• SMILES: c12c(c(cc(=O)o2)CC(=O)O)c(cc2c1CCC(O2)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(CC(=O)O)cc(=O)o2
• InChI: InChI=1S/C17H18O6/c1-17(2)5-4-10-11(23-17)8-12(21-3)15-9(6-13(18)19)7-14(20)22-16(10)15/h7-8H,4-6H2,1-3H3,(H,18,19)
• InChIKey: VHIZASLWZCYTLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-methoxy-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-4-yl}acetic acid
• IUPAC Traditional name: {5-methoxy-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-4-yl}acetic acid

Database IDs

• PubChem SID: 164264620
• PubChem CID: 1785096

CALCULATED PROPERTIES

• Acid pKa: 3.4259422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.010600951
• LogD (pH = 7.4): -1.3228635
• Log P: 2.0733476
• Molar Refractivity: 81.991 cm^3
• Polarizability: 31.560856 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds