2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetic acid

• ChemBase ID: 59609
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(c2C)occ1C
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C16H14O5/c1-7-6-20-14-9(3)15-11(4-10(7)14)8(2)12(5-13(17)18)16(19)21-15/h4,6H,5H2,1-3H3,(H,17,18)
• InChIKey: ZOOJCXUILZIBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetic acid
• IUPAC Traditional name: {3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetic acid
• Synonyms: (3,5,9-Trimethyl-7-oxo-7H-furo[3,2-g]-chromen-6-yl)acetic acid; 2-(3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetic acid

Database IDs

• MDL Number: MFCD03661961
• PubChem SID: 162064372
• PubChem CID: 906912

CALCULATED PROPERTIES

• Acid pKa: 4.448464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7015517
• LogD (pH = 7.4): -0.061579686
• Log P: 2.7885978
• Molar Refractivity: 75.3776 cm^3
• Polarizability: 29.649143 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