S-tert-butyl (2R,3R)-3-hydroxy-2-phenylmethoxy-3-(2-trimethylsilylphenyl)propanethioate;carbon monoxide;chromium

C26H32CrO6SSi — CID 10907769

IUPACS-tert-butyl (2R,3R)-3-hydroxy-2-phenylmethoxy-3-(2-trimethylsilylphenyl)propanethioate;carbon monoxide;chromium
SMILESCC(C)(C)SC(=O)[C@H](OCc1ccccc1)[C@H](O)c1ccccc1[Si](C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C23H32O3SSi.3CO.Cr/c1-23(2,3)27-22(25)21(26-16-17-12-8-7-9-13-17)20(24)18-14-10-11-15-19(18)28(4,5)6;3*1-2;/h7-15,20-21,24H,16H2,1-6H3;;;;/t20-,21-;;;;/m1..../s1
InChIKeyOQISIDKXCJGPDC-ZPVXIRCVSA-N
MW552.69 g/mol
LogP4.79
Rot. Bonds7

About S-tert-butyl (2R,3R)-3-hydroxy-2-phenylmethoxy-3-(2-trimethylsilylphenyl)propanethioate;carbon monoxide;chromium

S-tert-butyl (2R,3R)-3-hydroxy-2-phenylmethoxy-3-(2-trimethylsilylphenyl)propanethioate;carbon monoxide;chromium (PubChem CID 10907769) has the molecular formula C26H32CrO6SSi and a molecular weight of 552.69 g/mol. Its IUPAC name is S-tert-butyl (2R,3R)-3-hydroxy-2-phenylmethoxy-3-(2-trimethylsilylphenyl)propanethioate;carbon monoxide;chromium.

Molecular Properties

Compound NameS-tert-butyl (2R,3R)-3-hydroxy-2-phenylmethoxy-3-(2-trimethylsilylphenyl)propanethioate;carbon monoxide;chromium
PubChem CID10907769
Molecular FormulaC26H32CrO6SSi
Molecular Weight552.69 g/mol
Exact Mass552.11
IUPAC NameS-tert-butyl (2R,3R)-3-hydroxy-2-phenylmethoxy-3-(2-trimethylsilylphenyl)propanethioate;carbon monoxide;chromium
SMILESCC(C)(C)SC(=O)[C@H](OCc1ccccc1)[C@H](O)c1ccccc1[Si](C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C23H32O3SSi.3CO.Cr/c1-23(2,3)27-22(25)21(26-16-17-12-8-7-9-13-17)20(24)18-14-10-11-15-19(18)28(4,5)6;3*1-2;/h7-15,20-21,24H,16H2,1-6H3;;;;/t20-,21-;;;;/m1..../s1
InChIKeyOQISIDKXCJGPDC-ZPVXIRCVSA-N
XLogP4.79
TPSA106.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.69
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2R,3R)-3-hydroxy-2-phenylmethoxy-3-(2-trimethylsilylphenyl)propanethioate;carbon monoxide;chromium?
The IUPAC name of S-tert-butyl (2R,3R)-3-hydroxy-2-phenylmethoxy-3-(2-trimethylsilylphenyl)propanethioate;carbon monoxide;chromium (CID 10907769) is S-tert-butyl (2R,3R)-3-hydroxy-2-phenylmethoxy-3-(2-trimethylsilylphenyl)propanethioate;carbon monoxide;chromium.
What is the SMILES notation for S-tert-butyl (2R,3R)-3-hydroxy-2-phenylmethoxy-3-(2-trimethylsilylphenyl)propanethioate;carbon monoxide;chromium?
The canonical SMILES for S-tert-butyl (2R,3R)-3-hydroxy-2-phenylmethoxy-3-(2-trimethylsilylphenyl)propanethioate;carbon monoxide;chromium is CC(C)(C)SC(=O)[C@H](OCc1ccccc1)[C@H](O)c1ccccc1[Si](C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr].
What is the InChIKey of S-tert-butyl (2R,3R)-3-hydroxy-2-phenylmethoxy-3-(2-trimethylsilylphenyl)propanethioate;carbon monoxide;chromium?
The InChIKey is OQISIDKXCJGPDC-ZPVXIRCVSA-N. The full InChI is InChI=1S/C23H32O3SSi.3CO.Cr/c1-23(2,3)27-22(25)21(26-16-17-12-8-7-9-13-17)20(24)18-14-10-11-15-19(18)28(4,5)6;3*1-2;/h7-15,20-21,24H,16H2,1-6H3;;;;/t20-,21-;;;;/m1..../s1.
What are the key properties of S-tert-butyl (2R,3R)-3-hydroxy-2-phenylmethoxy-3-(2-trimethylsilylphenyl)propanethioate;carbon monoxide;chromium?
S-tert-butyl (2R,3R)-3-hydroxy-2-phenylmethoxy-3-(2-trimethylsilylphenyl)propanethioate;carbon monoxide;chromium has a molecular weight of 552.69 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2R,3R)-3-hydroxy-2-phenylmethoxy-3-(2-trimethylsilylphenyl)propanethioate;carbon monoxide;chromium is sourced from PubChem (CID 10907769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).