(1S,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

• ChemBase ID: 79708
• Molecular Formular: C6H6O3
• Molecular Mass: 126.11004
• Monoisotopic Mass: 126.03169405
• SMILES: O1[C@H]2C(=O)C=C[C@H]1CO2
• Canonical SMILES: O=C1C=C[C@@H]2O[C@@H]1OC2
• InChI: InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2
• InChIKey: HITOXZPZGPXYHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
• IUPAC Traditional name: (1S,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
• Synonyms: Levoglucosenone; (1S,5R)-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one

Database IDs

• CAS Number: 37112-31-5
• MDL Number: MFCD00191664
• PubChem SID: 162044471
• PubChem CID: 12898919

CALCULATED PROPERTIES

• Acid pKa: 17.642475
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.55552113
• LogD (pH = 7.4): 0.55552113
• Log P: 0.55552113
• Molar Refractivity: 30.1336 cm^3
• Polarizability: 11.618892 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant