benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate

C42H68O6Si2 — CID 160532130

IUPACbenzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
SMILESCC(C)(C)[Si](C)(C)OC1CCC(CC(=O)OCc2ccccc2)CC1.CC(C)(C)[Si](C)(C)OC1CCC(CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/2C21H34O3Si/c2*1-21(2,3)25(4,5)24-19-13-11-17(12-14-19)15-20(22)23-16-18-9-7-6-8-10-18/h2*6-10,17,19H,11-16H2,1-5H3
InChIKeyQVRLMHLQPGDLIT-UHFFFAOYSA-N
MW725.17 g/mol
LogP11.40
Rot. Bonds12

About benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate

benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate (PubChem CID 160532130) has the molecular formula C42H68O6Si2 and a molecular weight of 725.17 g/mol. Its IUPAC name is benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
PubChem CID160532130
Molecular FormulaC42H68O6Si2
Molecular Weight725.17 g/mol
Exact Mass724.46
IUPAC Namebenzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
SMILESCC(C)(C)[Si](C)(C)OC1CCC(CC(=O)OCc2ccccc2)CC1.CC(C)(C)[Si](C)(C)OC1CCC(CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/2C21H34O3Si/c2*1-21(2,3)25(4,5)24-19-13-11-17(12-14-19)15-20(22)23-16-18-9-7-6-8-10-18/h2*6-10,17,19H,11-16H2,1-5H3
InChIKeyQVRLMHLQPGDLIT-UHFFFAOYSA-N
XLogP11.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.17
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate 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

benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid
CID 86587109
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 100997156
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
tert-butyl-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid
CID 67195011
benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate
CID 91459169
benzyl (1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate
CID 67585309
1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 11224661
benzyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate
CID 68713569
benzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]-1,1-dioxothiazetidin-3-yl]acetate
CID 12992568
ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 10828109
tert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate
CID 58303355

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate?
The IUPAC name of benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate (CID 160532130) is benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate.
What is the SMILES notation for benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate?
The canonical SMILES for benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate is CC(C)(C)[Si](C)(C)OC1CCC(CC(=O)OCc2ccccc2)CC1.CC(C)(C)[Si](C)(C)OC1CCC(CC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate?
The InChIKey is QVRLMHLQPGDLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H34O3Si/c2*1-21(2,3)25(4,5)24-19-13-11-17(12-14-19)15-20(22)23-16-18-9-7-6-8-10-18/h2*6-10,17,19H,11-16H2,1-5H3.
What are the key properties of benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate?
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate has a molecular weight of 725.17 g/mol, XLogP of 11.40, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate is sourced from PubChem (CID 160532130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).