ethyl (1S,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,5-trimethyl-6-oxocyclohexane-1-carboxylate

C18H34O4Si — CID 11405141

IUPACethyl (1S,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,5-trimethyl-6-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1C
InChIInChI=1S/C18H34O4Si/c1-10-21-17(20)14-11(2)12(3)16(13(4)15(14)19)22-23(8,9)18(5,6)7/h11-14,16H,10H2,1-9H3/t11-,12+,13-,14+,16-/m1/s1
InChIKeyHLWSYFICJGWZFD-YMSVYLFOSA-N
MW342.55 g/mol
LogP4.05
Rot. Bonds4

About ethyl (1S,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,5-trimethyl-6-oxocyclohexane-1-carboxylate

ethyl (1S,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,5-trimethyl-6-oxocyclohexane-1-carboxylate (PubChem CID 11405141) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is ethyl (1S,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,5-trimethyl-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,5-trimethyl-6-oxocyclohexane-1-carboxylate
PubChem CID11405141
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Nameethyl (1S,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,5-trimethyl-6-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1C
InChIInChI=1S/C18H34O4Si/c1-10-21-17(20)14-11(2)12(3)16(13(4)15(14)19)22-23(8,9)18(5,6)7/h11-14,16H,10H2,1-9H3/t11-,12+,13-,14+,16-/m1/s1
InChIKeyHLWSYFICJGWZFD-YMSVYLFOSA-N
XLogP4.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,5-trimethyl-6-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,5-trimethyl-6-oxocyclohexane-1-carboxylate (CID 11405141) is ethyl (1S,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,5-trimethyl-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,5-trimethyl-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,5-trimethyl-6-oxocyclohexane-1-carboxylate is CCOC(=O)[C@@H]1C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1C.
What is the InChIKey of ethyl (1S,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,5-trimethyl-6-oxocyclohexane-1-carboxylate?
The InChIKey is HLWSYFICJGWZFD-YMSVYLFOSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-10-21-17(20)14-11(2)12(3)16(13(4)15(14)19)22-23(8,9)18(5,6)7/h11-14,16H,10H2,1-9H3/t11-,12+,13-,14+,16-/m1/s1.
What are the key properties of ethyl (1S,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,5-trimethyl-6-oxocyclohexane-1-carboxylate?
ethyl (1S,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,5-trimethyl-6-oxocyclohexane-1-carboxylate has a molecular weight of 342.55 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,5-trimethyl-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 11405141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).