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

C29H50O4SSi2 — CID 11146054

IUPACethyl 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]-2-phenylsulfanylacetate
SMILESC=C1C(C(Sc2ccccc2)C(=O)OCC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H50O4SSi2/c1-13-31-27(30)26(34-23-17-15-14-16-18-23)24-19-22(32-35(9,10)28(3,4)5)20-25(21(24)2)33-36(11,12)29(6,7)8/h14-18,22,24-26H,2,13,19-20H2,1,3-12H3/t22-,24?,25+,26?/m1/s1
InChIKeyVKBSSKOBKBQQKE-QPUCXAADSA-N
MW550.95 g/mol
LogP8.46
Rot. Bonds9

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

ethyl 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]-2-phenylsulfanylacetate (PubChem CID 11146054) has the molecular formula C29H50O4SSi2 and a molecular weight of 550.95 g/mol. Its IUPAC name is ethyl 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]-2-phenylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]-2-phenylsulfanylacetate
PubChem CID11146054
Molecular FormulaC29H50O4SSi2
Molecular Weight550.95 g/mol
Exact Mass550.30
IUPAC Nameethyl 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]-2-phenylsulfanylacetate
SMILESC=C1C(C(Sc2ccccc2)C(=O)OCC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H50O4SSi2/c1-13-31-27(30)26(34-23-17-15-14-16-18-23)24-19-22(32-35(9,10)28(3,4)5)20-25(21(24)2)33-36(11,12)29(6,7)8/h14-18,22,24-26H,2,13,19-20H2,1,3-12H3/t22-,24?,25+,26?/m1/s1
InChIKeyVKBSSKOBKBQQKE-QPUCXAADSA-N
XLogP8.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.95
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]-2-phenylsulfanylacetate with MolForge

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Related Compounds

ethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate
CID 10326631
(5S)-3-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10940330
(5S)-3-[(3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10994981
methyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate
CID 11080655
ethyl 2-(benzenesulfinyl)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]acetate
CID 11124620
Methyl 4-(2-phenylsulfanylethoxy)cyclohexane-1-carboxylate
CID 114450615

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]-2-phenylsulfanylacetate?
The IUPAC name of ethyl 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]-2-phenylsulfanylacetate (CID 11146054) is ethyl 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]-2-phenylsulfanylacetate.
What is the SMILES notation for ethyl 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]-2-phenylsulfanylacetate?
The canonical SMILES for ethyl 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]-2-phenylsulfanylacetate is C=C1C(C(Sc2ccccc2)C(=O)OCC)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-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]-2-phenylsulfanylacetate?
The InChIKey is VKBSSKOBKBQQKE-QPUCXAADSA-N. The full InChI is InChI=1S/C29H50O4SSi2/c1-13-31-27(30)26(34-23-17-15-14-16-18-23)24-19-22(32-35(9,10)28(3,4)5)20-25(21(24)2)33-36(11,12)29(6,7)8/h14-18,22,24-26H,2,13,19-20H2,1,3-12H3/t22-,24?,25+,26?/m1/s1.
What are the key properties of ethyl 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]-2-phenylsulfanylacetate?
ethyl 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]-2-phenylsulfanylacetate has a molecular weight of 550.95 g/mol, XLogP of 8.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]-2-phenylsulfanylacetate is sourced from PubChem (CID 11146054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).