(3aR,6R,6aR)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-one

• ChemBase ID: 146551
• Molecular Formular: C14H26O5Si
• Molecular Mass: 302.43874
• Monoisotopic Mass: 302.15495046
• SMILES: CC1(O[C@@H]2[C@H](OC(=O)[C@@H]2O1)CO[Si](C)(C)C(C)(C)C)C
• Canonical SMILES: O=C1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C14H26O5Si/c1-13(2,3)20(6,7)16-8-9-10-11(12(15)17-9)19-14(4,5)18-10/h9-11H,8H2,1-7H3/t9-,10-,11-/m1/s1
• InChIKey: VBPYRQYBEKHPKA-GMTAPVOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6R,6aR)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-one
• IUPAC Traditional name: (3aR,6R,6aR)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-2,2-dimethyl-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
• Synonyms: 5-O-(tert-Butyldimethylsilyl)-2,3-O-isopropylidene-D-ribonic acid γ-lactone; 5-O-(叔丁基二甲基甲硅烷基)-2,3-O-异亚丙基-D-核糖酸 γ-内酯

Database IDs

• CAS Number: 75467-36-6
• MDL Number: MFCD00216623
• Beilstein Number: 4296295
• PubChem SID: 24867345; 162240745
• PubChem CID: 10913693

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5246
• LogD (pH = 7.4): 2.5246
• Log P: 2.5246
• Molar Refractivity: 70.8714 cm^3
• Polarizability: 30.899412 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74 °C(lit.)
• Optical Rotation: [α]20/D -47°, c = 0.8 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H26O5Si

DETAILS

Sigma Aldrich - 437085

Packaging
1 g in glass bottle