(1a,3R,4a,5R)-3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1-hydroxy-4-(1H-imidazol-1-ylthioxomethoxy)-cyclohexanecarboxylic Acid Methyl Ester - CAS 139356-32-4
Catalog: |
BB073027 |
Product Name: |
(1a,3R,4a,5R)-3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1-hydroxy-4-(1H-imidazol-1-ylthioxomethoxy)-cyclohexanecarboxylic Acid Methyl Ester |
CAS: |
139356-32-4 |
Synonyms: |
[1R-(1α,3α,4α,5β)]-3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1-hydroxy-4-(1H-imidazol-1-ylthioxomethoxy)-cyclohexanecarboxylic Acid Methyl Ester |
IUPAC Name: | methyl (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-(imidazole-1-carbothioyloxy)cyclohexane-1-carboxylate |
Description: | Used in the preparation of Vitamin D compounds. |
Molecular Weight: | 544.85 |
Molecular Formula: | C24H44N2O6SSi2 |
Canonical SMILES: | CC(C)(C)[Si](C)(C)OC1CC(CC(C1OC(=S)N2C=CN=C2)O[Si](C)(C)C(C)(C)C)(C(=O)OC)O |
InChI: | InChI=1S/C24H44N2O6SSi2/c1-22(2,3)34(8,9)31-17-14-24(28,20(27)29-7)15-18(32-35(10,11)23(4,5)6)19(17)30-21(33)26-13-12-25-16-26/h12-13,16-19,28H,14-15H2,1-11H3/t17-,18-,19?,24?/m1/s1 |
InChI Key: | HCJCJYKQMGUNRM-BFWSRPDNSA-N |
Solubility: | CDCl3, CD3OD |
Complexity: | 743 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 2 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 544.24586137 |
Formal Charge: | 0 |
Heavy Atom Count: | 35 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 544.24586137 |
Rotatable Bond Count: | 10 |
Topological Polar Surface Area: | 124Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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