(2R,3S,4R)-4-[(tert-butyldimethylsilyl)oxy]-2-{[(tert-butyldimethylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-ol

• ChemBase ID: 137654
• Molecular Formular: C18H38O4Si2
• Molecular Mass: 374.66292
• Monoisotopic Mass: 374.23086276
• SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]([C@@H](C=CO1)O[Si](C)(C)C(C)(C)C)O
• Canonical SMILES: O[C@H]1[C@H](OC=C[C@H]1O[Si](C(C)(C)C)(C)C)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C18H38O4Si2/c1-17(2,3)23(7,8)21-13-15-16(19)14(11-12-20-15)22-24(9,10)18(4,5)6/h11-12,14-16,19H,13H2,1-10H3/t14-,15-,16-/m1/s1
• InChIKey: JVPOCCACFOBDEV-BZUAXINKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R)-4-[(tert-butyldimethylsilyl)oxy]-2-{[(tert-butyldimethylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-ol
• IUPAC Traditional name: (2R,3S,4R)-4-[(tert-butyldimethylsilyl)oxy]-2-{[(tert-butyldimethylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-ol
• Synonyms: 3,6-Di-O-(tert-butyldimethylsilyl)-D-galactal; 3,6-二-O-(叔丁基二甲基甲硅烷基)-D-半乳醛

Database IDs

• CAS Number: 111902-03-5
• MDL Number: MFCD01863627
• PubChem SID: 24873162; 162231916
• PubChem CID: 14176660

CALCULATED PROPERTIES

• Acid pKa: 13.094732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9289
• LogD (pH = 7.4): 3.928899
• Log P: 3.9289
• Molar Refractivity: 93.4753 cm^3
• Polarizability: 41.478455 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 235 °C(lit.)
• Refractive Index: n20/D 1.458(lit.)
• Optical Rotation: [α]22/D -40°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H38O4Si2