1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

• ChemBase ID: 79523
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: O=C(c1cc2c(c(c1O)O)CCCC2)C
• Canonical SMILES: CC(=O)c1cc2CCCCc2c(c1O)O
• InChI: InChI=1S/C12H14O3/c1-7(13)10-6-8-4-2-3-5-9(8)11(14)12(10)15/h6,14-15H,2-5H2,1H3
• InChIKey: LBAAPONJCKJUQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
• Synonyms: 1-(3,4-Dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD00100618
• PubChem SID: 162044286
• PubChem CID: 2775171

CALCULATED PROPERTIES

• Acid pKa: 9.506892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0259745
• LogD (pH = 7.4): 3.0226572
• Log P: 3.026017
• Molar Refractivity: 57.9048 cm^3
• Polarizability: 21.764515 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true