5,6-dihydroxybicyclo[2.2.1]heptan-2-yl acetate

• ChemBase ID: 79945
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: O(C1C2C(C(O)C(C2)C1)O)C(=O)C
• Canonical SMILES: CC(=O)OC1CC2CC1C(C2O)O
• InChI: InChI=1S/C9H14O4/c1-4(10)13-7-3-5-2-6(7)9(12)8(5)11/h5-9,11-12H,2-3H2,1H3
• InChIKey: JIXVGDPLZQBJSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydroxybicyclo[2.2.1]heptan-2-yl acetate
• IUPAC Traditional name: 5,6-dihydroxybicyclo[2.2.1]heptan-2-yl acetate
• Synonyms: 5,6-dihydroxybicyclo[2.2.1]hept-2-yl acetate

Database IDs

• MDL Number: MFCD00218766
• PubChem SID: 162044708
• PubChem CID: 2775639

CALCULATED PROPERTIES

• Acid pKa: 13.6073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.87659544
• LogD (pH = 7.4): -0.87659574
• Log P: -0.87659544
• Molar Refractivity: 43.8992 cm^3
• Polarizability: 17.947084 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true