8-benzoyl-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-5,7-diol

• ChemBase ID: 305546
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: c1cccc(c1)C(=O)c1c(cc(c2c1OC(CC2)(C)C)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1C(=O)c1ccccc1)OC(CC2)(C)C
• InChI: InChI=1S/C18H18O4/c1-18(2)9-8-12-13(19)10-14(20)15(17(12)22-18)16(21)11-6-4-3-5-7-11/h3-7,10,19-20H,8-9H2,1-2H3
• InChIKey: QEIRIDQYHRTGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzoyl-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-5,7-diol
• IUPAC Traditional name: 8-benzoyl-2,2-dimethyl-3,4-dihydro-1-benzopyran-5,7-diol
• Synonyms: NPD; 8-Benzoyl-5,7-dihydroxy-2,2-dimethylchromane

Database IDs

• CAS Number: 63565-07-1

CALCULATED PROPERTIES

• Acid pKa: 7.558214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.495651
• LogD (pH = 7.4): 4.268395
• Log P: 4.499406
• Molar Refractivity: 84.0261 cm^3
• Polarizability: 32.26485 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder