(3S,4S)-3,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 305264
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c1ccc2c(c1)[C@@H]([C@H](CC2=O)O)O
• Canonical SMILES: O[C@H]1CC(=O)c2c([C@@H]1O)cccc2
• InChI: InChI=1S/C10H10O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-4,9-10,12-13H,5H2/t9-,10-/m0/s1
• InChIKey: NOCQQUBFJURTDN-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: (3S,4S)-3,4-dihydroxy-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 3,4-Dihydroxy-alpha-tetralone; 3,4-Dihydro-3,4-dihydroxynaphthalen-1(2H)-one

Database IDs

• CAS Number: 1220891-22-4

CALCULATED PROPERTIES

• Acid pKa: 12.734489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13131742
• LogD (pH = 7.4): 0.13131544
• Log P: 0.13131745
• Molar Refractivity: 47.0497 cm^3
• Polarizability: 18.264584 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder