(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol

• ChemBase ID: 110117
• Molecular Formular: C9H18O6
• Molecular Mass: 222.23562
• Monoisotopic Mass: 222.1103383
• SMILES: CC1(C)OC[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@@H]1COC(O1)(C)C)O)O)O
• InChI: InChI=1S/C9H18O6/c1-9(2)14-4-6(15-9)8(13)7(12)5(11)3-10/h5-8,10-13H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1
• InChIKey: CWNIYRGNKYHYHW-ULAWRXDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol
• IUPAC Traditional name: (1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol
• Synonyms: 1,2-O-ISOPROPYLIDENE-D-GLUCOSE

Database IDs

• PubChem SID: 162106334
• PubChem CID: 25147448

CALCULATED PROPERTIES

• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.663943
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.0275943
• LogD (pH = 7.4): -2.0275967
• Log P: -2.0275943
• Molar Refractivity: 50.6106 cm^3
• Polarizability: 20.630497 Å^3

DETAILS

MP Biomedicals - 05213794

MP Biomedicals Rare Chemical collection