trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate

C18H34O3Si — CID 11120961

IUPACtrans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate
SMILESC=CCC[C@]1(O[Si](C)(C)C(C)(C)C)CCCC[C@H]1C(=O)OC
InChIInChI=1S/C18H34O3Si/c1-8-9-13-18(21-22(6,7)17(2,3)4)14-11-10-12-15(18)16(19)20-5/h8,15H,1,9-14H2,2-7H3/t15-,18-/m0/s1
InChIKeyOZDZQYHNXUJQSA-YJBOKZPZSA-N
MW326.55 g/mol
LogP5.08
Rot. Bonds6

About trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate

trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate (PubChem CID 11120961) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate
PubChem CID11120961
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Nametrans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate
SMILESC=CCC[C@]1(O[Si](C)(C)C(C)(C)C)CCCC[C@H]1C(=O)OC
InChIInChI=1S/C18H34O3Si/c1-8-9-13-18(21-22(6,7)17(2,3)4)14-11-10-12-15(18)16(19)20-5/h8,15H,1,9-14H2,2-7H3/t15-,18-/m0/s1
InChIKeyOZDZQYHNXUJQSA-YJBOKZPZSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.08
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'}

Analyze trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate
CID 19904697
trans-[tert-butyl(dimethyl)silyl] (1R,2R)-2-ethenylcyclohexane-1-carboxylate
CID 10869292
trans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate
CID 10893195
Ethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate
CID 11014077
trans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid
CID 11066952
cis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate
CID 11781947
trans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate
CID 15214228
ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate
CID 46894845
ethyl 2-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]-2-methylpropanoate
CID 46894947
cis-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate
CID 101714243
methyl 2-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate
CID 101714244
dimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cyclohexane-1,1-dicarboxylate
CID 101738779

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate (CID 11120961) is trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate is C=CCC[C@]1(O[Si](C)(C)C(C)(C)C)CCCC[C@H]1C(=O)OC.
What is the InChIKey of trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate?
The InChIKey is OZDZQYHNXUJQSA-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-8-9-13-18(21-22(6,7)17(2,3)4)14-11-10-12-15(18)16(19)20-5/h8,15H,1,9-14H2,2-7H3/t15-,18-/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate?
trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate has a molecular weight of 326.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 11120961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).