6-tert-butyl-7,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 86036
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: O1c2c(c(c(cc2C(=O)CC1(C)C)C(C)(C)C)O)O
• Canonical SMILES: O=C1CC(C)(C)Oc2c1cc(c(c2O)O)C(C)(C)C
• InChI: InChI=1S/C15H20O4/c1-14(2,3)9-6-8-10(16)7-15(4,5)19-13(8)12(18)11(9)17/h6,17-18H,7H2,1-5H3
• InChIKey: GGFFBQMOFGAMJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-7,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-tert-butyl-7,8-dihydroxy-2,2-dimethyl-3H-1-benzopyran-4-one
• Synonyms: 6-(tert-butyl)-7,8-dihydroxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one

Database IDs

• MDL Number: MFCD02090155
• PubChem SID: 162073152
• PubChem CID: 2797231

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9463065
• LogD (pH = 7.4): 2.9208348
• Log P: 2.9466412
• Molar Refractivity: 72.749 cm^3
• Polarizability: 28.047302 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.609661