ethyl (1S,2S)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate

C22H40O3Si — CID 54598135

IUPACethyl (1S,2S)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
SMILESC=CCC[C@]1(C(=O)OCC)[C@@H](C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C22H40O3Si/c1-11-13-14-22(19(23)24-12-2)17(3)15-18(16-21(22,7)8)25-26(9,10)20(4,5)6/h11,15,17H,1,12-14,16H2,2-10H3/t17-,22+/m0/s1
InChIKeyIUNPSMWVIHWJMW-HTAPYJJXSA-N
MW380.65 g/mol
LogP6.47
Rot. Bonds7

About ethyl (1S,2S)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate

ethyl (1S,2S)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate (PubChem CID 54598135) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is ethyl (1S,2S)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
PubChem CID54598135
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Nameethyl (1S,2S)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
SMILESC=CCC[C@]1(C(=O)OCC)[C@@H](C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C22H40O3Si/c1-11-13-14-22(19(23)24-12-2)17(3)15-18(16-21(22,7)8)25-26(9,10)20(4,5)6/h11,15,17H,1,12-14,16H2,2-10H3/t17-,22+/m0/s1
InChIKeyIUNPSMWVIHWJMW-HTAPYJJXSA-N
XLogP6.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,2S)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate (CID 54598135) is ethyl (1S,2S)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate is C=CCC[C@]1(C(=O)OCC)[C@@H](C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of ethyl (1S,2S)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is IUNPSMWVIHWJMW-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-11-13-14-22(19(23)24-12-2)17(3)15-18(16-21(22,7)8)25-26(9,10)20(4,5)6/h11,15,17H,1,12-14,16H2,2-10H3/t17-,22+/m0/s1.
What are the key properties of ethyl (1S,2S)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate?
ethyl (1S,2S)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 380.65 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 54598135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).