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

• ChemBase ID: 305544
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: c1cccc(c1)C(=O)c1c(cc2c(c1O)CCC(O2)(C)C)O
• Canonical SMILES: Oc1cc2OC(C)(C)CCc2c(c1C(=O)c1ccccc1)O
• InChI: InChI=1S/C18H18O4/c1-18(2)9-8-12-14(22-18)10-13(19)15(17(12)21)16(20)11-6-4-3-5-7-11/h3-7,10,19,21H,8-9H2,1-2H3
• InChIKey: IZKXPLQWLQOBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzoyl-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-5,7-diol
• IUPAC Traditional name: 6-benzoyl-2,2-dimethyl-3,4-dihydro-1-benzopyran-5,7-diol
• Synonyms: NPD; 6-Benzoyl-5,7-dihydroxy-2,2-dimethylchromane

Database IDs

• CAS Number: 86606-14-6

CALCULATED PROPERTIES

• Acid pKa: 7.271337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.1421623
• LogD (pH = 7.4): 4.7633834
• Log P: 5.149406
• Molar Refractivity: 84.0261 cm^3
• Polarizability: 32.264816 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder