methyl 2-hydroxy-4-phenyl-3,4-dihydro-2H-1-benzopyran-6-carboxylate

• ChemBase ID: 171074
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: c1cc(cc2c1OC(CC2c1ccccc1)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)C(CC(O2)O)c1ccccc1
• InChI: InChI=1S/C17H16O4/c1-20-17(19)12-7-8-15-14(9-12)13(10-16(18)21-15)11-5-3-2-4-6-11/h2-9,13,16,18H,10H2,1H3
• InChIKey: OBYXSRDDEDGPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-4-phenyl-3,4-dihydro-2H-1-benzopyran-6-carboxylate
• IUPAC Traditional name: methyl 2-hydroxy-4-phenyl-3,4-dihydro-2H-1-benzopyran-6-carboxylate
• Synonyms: 3,4-Dihydro-2-hydroxy-4-phenyl-2H-1-benzopyran-6-carboxylic Acid Methyl Ester; 2-Hydroxy-4-phenyl-6-methoxycarbonyl-2,3-dihydrobenzopyran (Mixture of Diastereomers)

Database IDs

• CAS Number: 380636-44-2
• PubChem SID: 164226984
• PubChem CID: 45039488

CALCULATED PROPERTIES

• Acid pKa: 12.216485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1314063
• LogD (pH = 7.4): 3.1313996
• Log P: 3.1314063
• Molar Refractivity: 78.241 cm^3
• Polarizability: 30.351992 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid