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

• ChemBase ID: 59542
• Molecular Formular: C17H18O6
• Molecular Mass: 318.32122
• Monoisotopic Mass: 318.1103383
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)O
• Canonical SMILES: OC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C17H18O6/c1-9-6-14(20)22-16-10-4-5-17(2,3)23-11(10)7-12(15(9)16)21-8-13(18)19/h6-7H,4-5,8H2,1-3H3,(H,18,19)
• InChIKey: HUCGRVDDOLCARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06492540
• PubChem SID: 162064305
• PubChem CID: 1781470

CALCULATED PROPERTIES

• Acid pKa: 3.3695695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31036013
• LogD (pH = 7.4): -0.98340434
• Log P: 2.4270039
• Molar Refractivity: 81.8092 cm^3
• Polarizability: 31.560862 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds