(1S,3S)-2,3-dihydro-1H-indene-1,3-diol

• ChemBase ID: 76126
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: O[C@H]1C[C@@H](c2ccccc12)O
• Canonical SMILES: O[C@H]1C[C@@H](c2c1cccc2)O
• InChI: InChI=1S/C9H10O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8-11H,5H2/t8-,9-/m0/s1
• InChIKey: KOFVTRKZZDKQDX-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S)-2,3-dihydro-1H-indene-1,3-diol
• IUPAC Traditional name: (1S,3S)-2,3-dihydro-1H-indene-1,3-diol
• Synonyms: (1S,3R)-Indan-1,3-diol; cis-Indan-1,3-diol

Database IDs

• CAS Number: 172977-38-7
• MDL Number: MFCD09800613
• PubChem SID: 162041041
• PubChem CID: 25789640

CALCULATED PROPERTIES

• Acid pKa: 14.00651
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4465152
• LogD (pH = 7.4): 0.4465151
• Log P: 0.4465152
• Molar Refractivity: 41.9266 cm^3
• Polarizability: 16.348177 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true