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

• ChemBase ID: 219278
• Molecular Formular: C18H20O6
• Molecular Mass: 332.3478
• Monoisotopic Mass: 332.12598836
• SMILES: c1(c2c(oc(=O)c1CC(=O)O)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)CC(=O)O
• InChI: InChI=1S/C18H20O6/c1-9-11(7-14(19)20)17(21)23-16-10-5-6-18(2,3)24-12(10)8-13(22-4)15(9)16/h8H,5-7H2,1-4H3,(H,19,20)
• InChIKey: KGWIXVRXHXNYCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275188
• PubChem CID: 8022442

CALCULATED PROPERTIES

• Acid pKa: 3.534347
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.51026773
• LogD (pH = 7.4): -0.89594275
• Log P: 2.468898
• Molar Refractivity: 86.3481 cm^3
• Polarizability: 33.39118 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