(1R,2R)-1-methoxy-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 118965
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c12[C@H]([C@@H](Cc1cccc2)O)OC
• Canonical SMILES: CO[C@H]1[C@H](O)Cc2c1cccc2
• InChI: InChI=1S/C10H12O2/c1-12-10-8-5-3-2-4-7(8)6-9(10)11/h2-5,9-11H,6H2,1H3/t9-,10-/m1/s1
• InChIKey: ZHWPZRVYPHGXSF-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1-methoxy-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1R,2R)-1-methoxy-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1R,2R)-1-methoxy-2,3-dihydro-1H-inden-2-ol

Database IDs

• PubChem SID: 162107218
• PubChem CID: 6544485

CALCULATED PROPERTIES

• Acid pKa: 13.958715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3183432
• LogD (pH = 7.4): 1.318343
• Log P: 1.3183432
• Molar Refractivity: 46.5674 cm^3
• Polarizability: 18.1889 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_NC-0087

Stereoisomers