8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one

• ChemBase ID: 127735
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: C1C(OC(=O)c2c1cccc2O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C1OC(=O)c2c(C1)cccc2O
• InChI: InChI=1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2
• InChIKey: DGKDFNDHPXVXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one
• IUPAC Traditional name: hydrangenol
• Synonyms: Hydrangenol; Hydrangenol

Database IDs

• CAS Number: 480-47-7
• PubChem SID: 162222053
• PubChem CID: 119199
• Chemspider ID: 106486
• Wikipedia Title: Hydrangenol

CALCULATED PROPERTIES

• Acid pKa: 9.249597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.643644
• LogD (pH = 7.4): 3.6376436
• Log P: 3.6437209
• Molar Refractivity: 69.6375 cm^3
• Polarizability: 26.663967 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder