2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetic acid

• ChemBase ID: 208554
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C17H18O5/c1-9-11-6-10-4-5-17(2,3)22-13(10)8-14(11)21-16(20)12(9)7-15(18)19/h6,8H,4-5,7H2,1-3H3,(H,18,19)
• InChIKey: MPNYGCRESNKBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetic acid
• IUPAC Traditional name: {4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetic acid

Database IDs

• PubChem SID: 164264464
• PubChem CID: 1784218

CALCULATED PROPERTIES

• Acid pKa: 3.625282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7556063
• LogD (pH = 7.4): -0.7074799
• Log P: 2.6265693
• Molar Refractivity: 79.8849 cm^3
• Polarizability: 30.845167 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds