(1S,5S)-6,8-dioxabicyclo[3.2.1]octan-7-one

• ChemBase ID: 137735
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C1C[C@H]2C(=O)O[C@@H](C1)O2
• Canonical SMILES: O=C1O[C@@H]2O[C@H]1CCC2
• InChI: InChI=1S/C6H8O3/c7-6-4-2-1-3-5(8-4)9-6/h4-5H,1-3H2/t4-,5-/m0/s1
• InChIKey: FDTQYEHORIQWRC-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S)-6,8-dioxabicyclo[3.2.1]octan-7-one
• IUPAC Traditional name: (1S,5S)-6,8-dioxabicyclo[3.2.1]octan-7-one
• Synonyms: 6-Hydroxytetrahydropyran-2-carboxylic acid lactone; 6,8-Dioxabicyclo[3.2.1]octan-7-one; 6,8-二氧杂双环[3.2.1]辛-7-酮; 6-羟基四氢吡喃-2-羧酸内酯

Database IDs

• CAS Number: 5257-20-5
• MDL Number: MFCD00168003
• PubChem SID: 162231996
• PubChem CID: 71310075

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7364009
• LogD (pH = 7.4): 0.7364009
• Log P: 0.7364009
• Molar Refractivity: 28.6325 cm^3
• Polarizability: 11.871202 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H8O3