(1R,2S,6R,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase ID: 289233
• Molecular Formular: C8H6O4
• Molecular Mass: 166.13084
• Monoisotopic Mass: 166.02660867
• SMILES: O=C1OC(=O)[C@H]2[C@@H]3O[C@@H](C=C3)[C@@H]12
• Canonical SMILES: O=C1OC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2O1
• InChI: InChI=1S/C8H6O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h1-6H/t3-,4+,5-,6+
• InChIKey: QQYNRBAAQFZCLF-FBXFSONDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4,10-dioxatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: (1R,2S,6R,7S)-4,10-dioxatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• Synonyms: (3aR,4S,7R,7aS)-rel-3a,4,7,7a-Tetrahydro-4,7-epoxyisobenzofuran-1,3-dione

Database IDs

• CAS Number: 6118-51-0
• MDL Number: MFCD00151506
• PubChem SID: 180674764
• PubChem CID: 513915

CALCULATED PROPERTIES

• Acid pKa: 18.15247
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13038106
• LogD (pH = 7.4): 0.13038106
• Log P: -0.10295227
• Molar Refractivity: 37.2099 cm^3
• Polarizability: 14.710263 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%