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

• ChemBase ID: 119805
• Molecular Formular: C24H24O6
• Molecular Mass: 408.44376
• Monoisotopic Mass: 408.15728849
• SMILES: c1(c2c(oc(=O)c1Cc1ccccc1)c1c(cc2OCC(=O)O)OC(CC1)(C)C)C
• Canonical SMILES: OC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(Cc1ccccc1)c(=O)o2
• InChI: InChI=1S/C24H24O6/c1-14-17(11-15-7-5-4-6-8-15)23(27)29-22-16-9-10-24(2,3)30-18(16)12-19(21(14)22)28-13-20(25)26/h4-8,12H,9-11,13H2,1-3H3,(H,25,26)
• InChIKey: WMISHHFZYXLWNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107924
• PubChem CID: 16407618

CALCULATED PROPERTIES

• Acid pKa: 3.3985865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3120015
• LogD (pH = 7.4): 0.9976545
• Log P: 4.400927
• Molar Refractivity: 110.8623 cm^3
• Polarizability: 42.93749 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds