methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate

C13H22O4Si — CID 134889758

IUPACmethyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]([Si](C)(C)C)C=C[C@H]1OC(C)=O
InChIInChI=1S/C13H22O4Si/c1-9(14)17-12-7-6-10(18(3,4)5)8-11(12)13(15)16-2/h6-7,10-12H,8H2,1-5H3/t10-,11-,12+/m0/s1
InChIKeyKOQKPLDYNGVZCX-SDDRHHMPSA-N
MW270.40 g/mol
LogP2.38
Rot. Bonds3

About methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate

methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate (PubChem CID 134889758) has the molecular formula C13H22O4Si and a molecular weight of 270.40 g/mol. Its IUPAC name is methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate
PubChem CID134889758
Molecular FormulaC13H22O4Si
Molecular Weight270.40 g/mol
Exact Mass270.13
IUPAC Namemethyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]([Si](C)(C)C)C=C[C@H]1OC(C)=O
InChIInChI=1S/C13H22O4Si/c1-9(14)17-12-7-6-10(18(3,4)5)8-11(12)13(15)16-2/h6-7,10-12H,8H2,1-5H3/t10-,11-,12+/m0/s1
InChIKeyKOQKPLDYNGVZCX-SDDRHHMPSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1R,2R,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate
CID 13377898
Methyl (1R,2S)-2-(acetyloxy)cyclohex-3-ene-1-carboxylate
CID 71400673
1-Ethenyl-3-(3-trimethylsilylprop-1-enyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione
CID 72965758
[(2S,4Z,6R)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-8-oxo-2,3,6,7-tetrahydrooxocin-6-yl] acetate
CID 101340982
methyl (2S,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate
CID 134900733
[(2S,3S,6S)-3-acetyl-6-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134929139
[tert-butyl(dimethyl)silyl] 2-[(2S,3S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-6-methyl-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134930555
[tert-butyl(dimethyl)silyl] 2-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134931472
[tert-butyl(dimethyl)silyl] 2-[(2R,3S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-6-methyl-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134931795
methyl (2S,5S)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate
CID 134979732
methyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate
CID 134980027
methyl (1R,2R)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134980044

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate (CID 134889758) is methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1C[C@@H]([Si](C)(C)C)C=C[C@H]1OC(C)=O.
What is the InChIKey of methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate?
The InChIKey is KOQKPLDYNGVZCX-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H22O4Si/c1-9(14)17-12-7-6-10(18(3,4)5)8-11(12)13(15)16-2/h6-7,10-12H,8H2,1-5H3/t10-,11-,12+/m0/s1.
What are the key properties of methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate?
methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate has a molecular weight of 270.40 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134889758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).