(3S)-2-(1,2-dihydroxyethyl)oxolane-3,4-diol

• ChemBase ID: 129587
• Molecular Formular: C6H12O5
• Molecular Mass: 164.15648
• Monoisotopic Mass: 164.06847348
• SMILES: C1C([C@@H](C(O1)C(CO)O)O)O
• Canonical SMILES: OCC(C1OCC([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3?,4?,5-,6?/m0/s1
• InChIKey: JNYAEWCLZODPBN-CTQIIAAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-(1,2-dihydroxyethyl)oxolane-3,4-diol
• IUPAC Traditional name: sorbitan
• Synonyms: Sorbitan

Database IDs

• CAS Number: 12441-09-7
• PubChem SID: 162223877
• PubChem CID: 103023
• Unique Ingredient Identifier: 6O92ICV9RU
• Wikipedia Title: Sorbitan

CALCULATED PROPERTIES

• Acid pKa: 12.749265
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.5683153
• LogD (pH = 7.4): -2.5683172
• Log P: -2.5683153
• Molar Refractivity: 34.8935 cm^3
• Polarizability: 14.43744 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colourless solid