ethyl 2-(benzenesulfinyl)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]acetate

C29H50O5SSi2 — CID 11124620

About ethyl 2-(benzenesulfinyl)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]acetate

ethyl 2-(benzenesulfinyl)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]acetate (PubChem CID 11124620) has the molecular formula C29H50O5SSi2 and a molecular weight of 566.95 g/mol. Its IUPAC name is ethyl 2-(benzenesulfinyl)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-(benzenesulfinyl)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]acetate
• PubChem CID: 11124620
• Molecular Formula: C29H50O5SSi2
• Molecular Weight: 566.95 g/mol
• Exact Mass: 566.29
• IUPAC Name: ethyl 2-(benzenesulfinyl)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]acetate
• SMILES: C=C1C(C(C(=O)OCC)S(=O)c2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H50O5SSi2/c1-13-32-27(30)26(35(31)23-17-15-14-16-18-23)24-19-22(33-36(9,10)28(3,4)5)20-25(21(24)2)34-37(11,12)29(6,7)8/h14-18,22,24-26H,2,13,19-20H2,1,3-12H3/t22-,24?,25+,26?,35?/m1/s1
• InChIKey: OOBIBYLHMJRSLR-ADFVOIGPSA-N
• XLogP: 7.47
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.95
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfinyl)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]acetate?

The IUPAC name of ethyl 2-(benzenesulfinyl)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]acetate (CID 11124620) is ethyl 2-(benzenesulfinyl)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]acetate.

What is the SMILES notation for ethyl 2-(benzenesulfinyl)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]acetate?

The canonical SMILES for ethyl 2-(benzenesulfinyl)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]acetate is C=C1C(C(C(=O)OCC)S(=O)c2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl 2-(benzenesulfinyl)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]acetate?

The InChIKey is OOBIBYLHMJRSLR-ADFVOIGPSA-N. The full InChI is InChI=1S/C29H50O5SSi2/c1-13-32-27(30)26(35(31)23-17-15-14-16-18-23)24-19-22(33-36(9,10)28(3,4)5)20-25(21(24)2)34-37(11,12)29(6,7)8/h14-18,22,24-26H,2,13,19-20H2,1,3-12H3/t22-,24?,25+,26?,35?/m1/s1.

What are the key properties of ethyl 2-(benzenesulfinyl)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]acetate?

ethyl 2-(benzenesulfinyl)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]acetate has a molecular weight of 566.95 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(benzenesulfinyl)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]acetate is sourced from PubChem (CID 11124620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).