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

• ChemBase ID: 59669
• Molecular Formular: C21H16O5
• Molecular Mass: 348.34874
• Monoisotopic Mass: 348.09977361
• SMILES: c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1
• InChI: InChI=1S/C21H16O5/c1-11-14-8-16-17(13-6-4-3-5-7-13)10-25-19(16)12(2)20(14)26-21(24)15(11)9-18(22)23/h3-8,10H,9H2,1-2H3,(H,22,23)
• InChIKey: BXUDTPJQXZXHND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03661168
• PubChem SID: 162064432
• PubChem CID: 906693

CALCULATED PROPERTIES

• Acid pKa: 4.5207977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9010959
• LogD (pH = 7.4): 1.1303136
• Log P: 3.9224017
• Molar Refractivity: 95.4726 cm^3
• Polarizability: 38.829304 Å^3
• Polar Surface Area: 76.74 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