(2R,3S,4R)-4-[(tert-butyldiphenylsilyl)oxy]-2-{[(tert-butyldiphenylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-yl acetate

• ChemBase ID: 137424
• Molecular Formular: C40H48O5Si2
• Molecular Mass: 664.97712
• Monoisotopic Mass: 664.3040277
• SMILES: CC(=O)O[C@@H]1[C@@H](C=CO[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H](OC=C[C@H]1O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)CO[Si](C(C)(C)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H48O5Si2/c1-31(41)44-38-36(45-47(40(5,6)7,34-24-16-10-17-25-34)35-26-18-11-19-27-35)28-29-42-37(38)30-43-46(39(2,3)4,32-20-12-8-13-21-32)33-22-14-9-15-23-33/h8-29,36-38H,30H2,1-7H3/t36-,37-,38-/m1/s1
• InChIKey: ZMHSQCDYRJMLIO-UJTUJTOWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R)-4-[(tert-butyldiphenylsilyl)oxy]-2-{[(tert-butyldiphenylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-yl acetate
• IUPAC Traditional name: (2R,3S,4R)-4-[(tert-butyldiphenylsilyl)oxy]-2-{[(tert-butyldiphenylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-yl acetate
• Synonyms: 4-O-Acetyl-3,6-di-O-(tert-butyldiphenylsilyl)-D-galactal; 4-O-乙酰基-3,6-二-O-(叔丁基二苯基甲硅烷基)-D-半乳醛

Database IDs

• CAS Number: 342029-19-0
• MDL Number: MFCD01863634
• PubChem SID: 24873176; 162231687
• PubChem CID: 16213684

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.6624
• LogD (pH = 7.4): 10.6624
• Log P: 10.6624
• Molar Refractivity: 181.4036 cm^3
• Polarizability: 76.33056 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 108-112 °C(lit.)

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): C40H48O5Si2