2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetic acid

• ChemBase ID: 59557
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C16H14O5/c1-7-9(3)20-13-6-14-11(4-10(7)13)8(2)12(5-15(17)18)16(19)21-14/h4,6H,5H2,1-3H3,(H,17,18)
• InChIKey: WERSMYLCKDYTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetic acid
• IUPAC Traditional name: {2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetic acid
• Synonyms: (2,3,5-Trimethyl-7-oxo-7H-furo[3,2-g]-chromen-6-yl)acetic acid; 2-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetic acid

Database IDs

• MDL Number: MFCD03661783
• PubChem SID: 162064320
• PubChem CID: 906868

CALCULATED PROPERTIES

• Acid pKa: 4.2637405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2161806
• LogD (pH = 7.4): -0.5143538
• Log P: 2.4747376
• Molar Refractivity: 75.4861 cm^3
• Polarizability: 29.646542 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds