ethyl 2-[(3R,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]cyclohexylidene]acetate

• ChemBase ID: 162272
• Molecular Formular: C22H44O4Si2
• Molecular Mass: 428.75336
• Monoisotopic Mass: 428.27781295
• SMILES: C1[C@H](C[C@@H](C/C/1=C\C(=O)OCC)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: CCOC(=O)/C=C/1\C[C@H](C[C@@H](C1)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C22H44O4Si2/c1-12-24-20(23)15-17-13-18(25-27(8,9)21(2,3)4)16-19(14-17)26-28(10,11)22(5,6)7/h15,18-19H,12-14,16H2,1-11H3/t18-,19-/m1/s1
• InChIKey: VKHVAGVBCANCSM-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3R,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]cyclohexylidene]acetate
• IUPAC Traditional name: ethyl 2-[(3R,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]cyclohexylidene]acetate
• Synonyms: 2-[(3R,5R)-3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]cyclohexylidene]-acetic Acid Ethyl Ester; [(3R,5R)-3,5-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]cyclohexylidene]-acetic Acid Ethyl Ester; (3R-trans)-[3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]cyclohexylidene]-acetic Acid Ethyl Ester

Database IDs

• CAS Number: 139356-36-8
• PubChem SID: 162256407
• PubChem CID: 9823928

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8043
• LogD (pH = 7.4): 5.8043
• Log P: 5.8043
• Molar Refractivity: 111.757 cm^3
• Polarizability: 48.292435 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: CD3OD; CDCl3

DETAILS

Toronto Research Chemicals - B429805

Used in the preparation of Vitamin D compounds.