tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate

C32H48O3Si — CID 21082808

IUPACtert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate
SMILESCC(C)(C)OC(=O)C(C)(C)CCC1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C32H48O3Si/c1-30(2,3)34-29(33)32(7,8)23-22-25-16-15-17-26(24-25)35-36(31(4,5)6,27-18-11-9-12-19-27)28-20-13-10-14-21-28/h9-14,18-21,25-26H,15-17,22-24H2,1-8H3
InChIKeyXBMDTKNKTAJHTJ-UHFFFAOYSA-N
MW508.82 g/mol
LogP7.27
Rot. Bonds8

About tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate

tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate (PubChem CID 21082808) has the molecular formula C32H48O3Si and a molecular weight of 508.82 g/mol. Its IUPAC name is tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate
PubChem CID21082808
Molecular FormulaC32H48O3Si
Molecular Weight508.82 g/mol
Exact Mass508.34
IUPAC Nametert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate
SMILESCC(C)(C)OC(=O)C(C)(C)CCC1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C32H48O3Si/c1-30(2,3)34-29(33)32(7,8)23-22-25-16-15-17-26(24-25)35-36(31(4,5)6,27-18-11-9-12-19-27)28-20-13-10-14-21-28/h9-14,18-21,25-26H,15-17,22-24H2,1-8H3
InChIKeyXBMDTKNKTAJHTJ-UHFFFAOYSA-N
XLogP7.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.82
LogP ≤ 57.27
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

tert-butyl 4-[(1R,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate
CID 69241608
4-[(1R,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoic acid
CID 69240889
2-[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetaldehyde
CID 86594888
tert-butyl-(3-butylcyclohexyl)oxy-diphenylsilane
CID 58800360
tert-butyl 2-[[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]methoxy]-2-methylpropanoate
CID 69060280
1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
CID 162424135
2-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclopentyl]acetic acid
CID 68922385
tert-butyl 2-[[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]-methylamino]-3-methylbutanoate
CID 69315149
2-[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
CID 68920543
2-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
CID 68920538
tert-butyl 2-[[(1S,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclohexyl]methoxy]acetate
CID 71171552
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate?
The IUPAC name of tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate (CID 21082808) is tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate.
What is the SMILES notation for tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate?
The canonical SMILES for tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate is CC(C)(C)OC(=O)C(C)(C)CCC1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate?
The InChIKey is XBMDTKNKTAJHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O3Si/c1-30(2,3)34-29(33)32(7,8)23-22-25-16-15-17-26(24-25)35-36(31(4,5)6,27-18-11-9-12-19-27)28-20-13-10-14-21-28/h9-14,18-21,25-26H,15-17,22-24H2,1-8H3.
What are the key properties of tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate?
tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate has a molecular weight of 508.82 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate is sourced from PubChem (CID 21082808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).