(1R,2S,3R,4S)-cyclohex-5-ene-1,2,3,4-tetrol

• ChemBase ID: 164950
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: [C@@H]1(C=C[C@H]([C@@H]([C@@H]1O)O)O)O
• Canonical SMILES: O[C@@H]1[C@@H](O)C=C[C@H]([C@@H]1O)O
• InChI: InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4+,5+,6-
• InChIKey: LRUBQXAKGXQBHA-GUCUJZIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,4S)-cyclohex-5-ene-1,2,3,4-tetrol
• IUPAC Traditional name: (1R,2S,3R,4S)-cyclohex-5-ene-1,2,3,4-tetrol
• Synonyms: (1R,2S,3R,4S)-rel-5-Cyclohexene-1,2,3,4-tetrol; Kondurite; Conduritol A; Conduritol A

Database IDs

• CAS Number: 526-87-4
• PubChem SID: 162259084
• PubChem CID: 10290861

CALCULATED PROPERTIES

• Acid pKa: 12.696149
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.9941242
• LogD (pH = 7.4): -1.9941263
• Log P: -1.994124
• Molar Refractivity: 34.1686 cm^3
• Polarizability: 13.411979 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Cryst.; White Solid
• Melting Point: 137-140°C

Safety Information

• Storage Condition: -20°C Freezer