2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetic acid

• ChemBase ID: 216546
• Molecular Formular: C18H20O6
• Molecular Mass: 332.3478
• Monoisotopic Mass: 332.12598836
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: OC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C18H20O6/c1-9-10(2)17(21)23-16-11-5-6-18(3,4)24-12(11)7-13(15(9)16)22-8-14(19)20/h7H,5-6,8H2,1-4H3,(H,19,20)
• InChIKey: SWJJRPFLWXYUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272456
• PubChem CID: 8016181

CALCULATED PROPERTIES

• Acid pKa: 3.44081
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.77405393
• LogD (pH = 7.4): -0.56967884
• Log P: 2.8225543
• Molar Refractivity: 86.1663 cm^3
• Polarizability: 33.39073 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