2-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentyl]ethyl 4-phenylbenzoate

C27H38O3Si — CID 123789862

IUPAC2-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentyl]ethyl 4-phenylbenzoate
SMILESCC1CCC(O[Si](C)(C)C(C)(C)C)C1CCOC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H38O3Si/c1-20-12-17-25(30-31(5,6)27(2,3)4)24(20)18-19-29-26(28)23-15-13-22(14-16-23)21-10-8-7-9-11-21/h7-11,13-16,20,24-25H,12,17-19H2,1-6H3
InChIKeyDLDTZBMFEOFMCU-UHFFFAOYSA-N
MW438.68 g/mol
LogP7.34
Rot. Bonds7

About 2-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentyl]ethyl 4-phenylbenzoate

2-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentyl]ethyl 4-phenylbenzoate (PubChem CID 123789862) has the molecular formula C27H38O3Si and a molecular weight of 438.68 g/mol. Its IUPAC name is 2-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentyl]ethyl 4-phenylbenzoate.

Molecular Properties

Compound Name2-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentyl]ethyl 4-phenylbenzoate
PubChem CID123789862
Molecular FormulaC27H38O3Si
Molecular Weight438.68 g/mol
Exact Mass438.26
IUPAC Name2-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentyl]ethyl 4-phenylbenzoate
SMILESCC1CCC(O[Si](C)(C)C(C)(C)C)C1CCOC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H38O3Si/c1-20-12-17-25(30-31(5,6)27(2,3)4)24(20)18-19-29-26(28)23-15-13-22(14-16-23)21-10-8-7-9-11-21/h7-11,13-16,20,24-25H,12,17-19H2,1-6H3
InChIKeyDLDTZBMFEOFMCU-UHFFFAOYSA-N
XLogP7.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.68
LogP ≤ 57.34
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

3-[(4R,5R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxa-1-azabicyclo[3.2.1]octan-8-yl]propyl benzoate
CID 11133250
[(1R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyloxy-2-methylidenecyclopentyl]methyl 4-phenylbenzoate
CID 56655333
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate
CID 11166757
[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate
CID 18664227
2-hydroxyethyl 4-(2-phenylphenyl)benzoate
CID 139650323
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
methyl (1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentane-1-carboxylate
CID 101092609
4-phenylphenol;propyl 4-hydroxybenzoate
CID 174901062
tert-butyl (2S)-2-[(4-phenylbenzoyl)oxymethyl]azetidine-1-carboxylate
CID 11303113
4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid
CID 154714226
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentyl]ethyl 4-phenylbenzoate?
The IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentyl]ethyl 4-phenylbenzoate (CID 123789862) is 2-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentyl]ethyl 4-phenylbenzoate.
What is the SMILES notation for 2-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentyl]ethyl 4-phenylbenzoate?
The canonical SMILES for 2-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentyl]ethyl 4-phenylbenzoate is CC1CCC(O[Si](C)(C)C(C)(C)C)C1CCOC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentyl]ethyl 4-phenylbenzoate?
The InChIKey is DLDTZBMFEOFMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3Si/c1-20-12-17-25(30-31(5,6)27(2,3)4)24(20)18-19-29-26(28)23-15-13-22(14-16-23)21-10-8-7-9-11-21/h7-11,13-16,20,24-25H,12,17-19H2,1-6H3.
What are the key properties of 2-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentyl]ethyl 4-phenylbenzoate?
2-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentyl]ethyl 4-phenylbenzoate has a molecular weight of 438.68 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentyl]ethyl 4-phenylbenzoate is sourced from PubChem (CID 123789862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).