methyl 2-(3-hydroxy-5-oxo-4-phenyl-2,5-dihydrofuran-2-ylidene)-2-phenylacetate

• ChemBase ID: 105060
• Molecular Formular: C19H14O5
• Molecular Mass: 322.31146
• Monoisotopic Mass: 322.08412355
• SMILES: COC(=O)/C(=C/1\OC(=O)C(=C1O)c1ccccc1)/c1ccccc1
• Canonical SMILES: COC(=O)/C(=C/1\OC(=O)C(=C1O)c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3
• InChIKey: OMZRMXULWNMRAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-hydroxy-5-oxo-4-phenyl-2,5-dihydrofuran-2-ylidene)-2-phenylacetate
• IUPAC Traditional name: methyl 2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate
• Synonyms: 3,4-Dihydroxy-2,5-diphenyl-2,4-hexa-dienedioic acid methyl ester 3,6-lactone; VULPINIC ACID

Database IDs

• CAS Number: 521-52-8
• EC Number: 208-314-1
• PubChem SID: 162092248
• PubChem CID: 54699186

CALCULATED PROPERTIES

• Acid pKa: 6.0776043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1256373
• LogD (pH = 7.4): 1.8876123
• Log P: 3.227516
• Molar Refractivity: 88.8913 cm^3
• Polarizability: 33.877647 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: HF3500000

Product Information

• Purity: >90%

DETAILS

MP Biomedicals - 02158303

From Letharia vulpina
Purity: >90%
Crystalline