methyl (1S,6S)-6-(4-chlorophenyl)-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate

C17H23ClO3Si — CID 90918207

IUPACmethyl (1S,6S)-6-(4-chlorophenyl)-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C(O[Si](C)(C)C)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO3Si/c1-20-17(19)15-10-9-14(21-22(2,3)4)11-16(15)12-5-7-13(18)8-6-12/h5-9,15-16H,10-11H2,1-4H3/t15-,16+/m0/s1
InChIKeyAIYXQNYRGAGGIW-JKSUJKDBSA-N
MW338.91 g/mol
LogP4.74
Rot. Bonds4

About methyl (1S,6S)-6-(4-chlorophenyl)-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate

methyl (1S,6S)-6-(4-chlorophenyl)-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate (PubChem CID 90918207) has the molecular formula C17H23ClO3Si and a molecular weight of 338.91 g/mol. Its IUPAC name is methyl (1S,6S)-6-(4-chlorophenyl)-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S)-6-(4-chlorophenyl)-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate
PubChem CID90918207
Molecular FormulaC17H23ClO3Si
Molecular Weight338.91 g/mol
Exact Mass338.11
IUPAC Namemethyl (1S,6S)-6-(4-chlorophenyl)-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C(O[Si](C)(C)C)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO3Si/c1-20-17(19)15-10-9-14(21-22(2,3)4)11-16(15)12-5-7-13(18)8-6-12/h5-9,15-16H,10-11H2,1-4H3/t15-,16+/m0/s1
InChIKeyAIYXQNYRGAGGIW-JKSUJKDBSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.91
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate
CID 10538912
methyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate
CID 171633291
methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate
CID 11207186
methyl (3S,4R)-4-(4-chlorophenyl)-1-(2-fluoroprop-2-enoyl)pyrrolidine-3-carboxylate
CID 166417487
tert-butyl (1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 70794725
methyl 2-(4-chlorosulfanylphenyl)cyclopropane-1-carboxylate
CID 156652998
methyl 2-(4-chlorosulfonylphenyl)cyclopropane-1-carboxylate
CID 87712134
N-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide
CID 170908513
methyl (2S,3S)-3-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 101261612
methyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate
CID 11100300
1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]ethanone
CID 1475633
methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate
CID 96530360

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6S)-6-(4-chlorophenyl)-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6S)-6-(4-chlorophenyl)-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate (CID 90918207) is methyl (1S,6S)-6-(4-chlorophenyl)-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6S)-6-(4-chlorophenyl)-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6S)-6-(4-chlorophenyl)-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CC=C(O[Si](C)(C)C)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (1S,6S)-6-(4-chlorophenyl)-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The InChIKey is AIYXQNYRGAGGIW-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H23ClO3Si/c1-20-17(19)15-10-9-14(21-22(2,3)4)11-16(15)12-5-7-13(18)8-6-12/h5-9,15-16H,10-11H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of methyl (1S,6S)-6-(4-chlorophenyl)-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
methyl (1S,6S)-6-(4-chlorophenyl)-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate has a molecular weight of 338.91 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S)-6-(4-chlorophenyl)-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 90918207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).