(1R)-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol

• ChemBase ID: 53276
• Molecular Formular: C9H18O6
• Molecular Mass: 222.23562
• Monoisotopic Mass: 222.1103383
• SMILES: C1(O[C@@H]([C@H](O1)[C@H](O)CO)[C@H](O)CO)(C)C
• Canonical SMILES: OC[C@H]([C@H]1OC(O[C@@H]1[C@@H](CO)O)(C)C)O
• InChI: InChI=1S/C9H18O6/c1-9(2)14-7(5(12)3-10)8(15-9)6(13)4-11/h5-8,10-13H,3-4H2,1-2H3/t5-,6-,7-,8-/m1/s1
• InChIKey: YCOMFYACDCWMMD-WCTZXXKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
• IUPAC Traditional name: (1R)-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
• Synonyms: 3,4-O-Isopropylidene-D-mannitol; 3,4-O-Isopropylidene-D-mannitol; 3,4邻异丙二烯-D-甘露醇; 3,4-O-异亚丙基-D-甘露糖醇

Database IDs

• CAS Number: 3969-84-4
• MDL Number: MFCD00075122
• Beilstein Number: 82182
• PubChem SID: 162058039; 24860523
• PubChem CID: 7096260

CALCULATED PROPERTIES

• Acid pKa: 13.015667
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.0275943
• LogD (pH = 7.4): -2.0275953
• 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: 85-88 °C(lit.); 85-88°C
• Optical Rotation: [α]28/D +29°, c = 3 in H2O

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H18O6

DETAILS

Sigma Aldrich - 338176

Packaging
5 g in glass bottle