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

• ChemBase ID: 138463
• Molecular Formular: C9H18O6
• Molecular Mass: 222.23562
• Monoisotopic Mass: 222.1103383
• SMILES: CC1(OC[C@@H](O1)[C@H]([C@@H]([C@@H](CO)O)O)O)C
• 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-WCTZXXKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol
• IUPAC Traditional name: (1S,2R,3R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol
• Synonyms: 1,2-O-Isopropylidene-D-mannitol; 1,2-O-异亚丙基-D-甘露糖醇

Database IDs

• CAS Number: 4306-35-8
• MDL Number: MFCD00075599
• Beilstein Number: 82209
• PubChem SID: 24863324; 162232719
• PubChem CID: 56846520

CALCULATED PROPERTIES

• 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
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-161 °C(lit.)
• Optical Rotation: [α]20/D +4°, c = 4 in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H18O6