[(3S,4R)-3-[(E)-but-1-enyl]-1-(2,2-dimethylpropanoyloxymethyl)-4-(triethylsilylmethyl)cyclopentyl]methyl 2,2-dimethylpropanoate

C28H52O4Si — CID 101154288

IUPAC[(3S,4R)-3-[(E)-but-1-enyl]-1-(2,2-dimethylpropanoyloxymethyl)-4-(triethylsilylmethyl)cyclopentyl]methyl 2,2-dimethylpropanoate
SMILESCC/C=C/[C@@H]1CC(COC(=O)C(C)(C)C)(COC(=O)C(C)(C)C)C[C@H]1C[Si](CC)(CC)CC
InChIInChI=1S/C28H52O4Si/c1-11-15-16-22-17-28(20-31-24(29)26(5,6)7,21-32-25(30)27(8,9)10)18-23(22)19-33(12-2,13-3)14-4/h15-16,22-23H,11-14,17-21H2,1-10H3/b16-15+/t22-,23+/m1/s1
InChIKeyPHECDSONDHKKOC-OVRJOZPVSA-N
MW480.81 g/mol
LogP7.65
Rot. Bonds11

About [(3S,4R)-3-[(E)-but-1-enyl]-1-(2,2-dimethylpropanoyloxymethyl)-4-(triethylsilylmethyl)cyclopentyl]methyl 2,2-dimethylpropanoate

[(3S,4R)-3-[(E)-but-1-enyl]-1-(2,2-dimethylpropanoyloxymethyl)-4-(triethylsilylmethyl)cyclopentyl]methyl 2,2-dimethylpropanoate (PubChem CID 101154288) has the molecular formula C28H52O4Si and a molecular weight of 480.81 g/mol. Its IUPAC name is [(3S,4R)-3-[(E)-but-1-enyl]-1-(2,2-dimethylpropanoyloxymethyl)-4-(triethylsilylmethyl)cyclopentyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,4R)-3-[(E)-but-1-enyl]-1-(2,2-dimethylpropanoyloxymethyl)-4-(triethylsilylmethyl)cyclopentyl]methyl 2,2-dimethylpropanoate
PubChem CID101154288
Molecular FormulaC28H52O4Si
Molecular Weight480.81 g/mol
Exact Mass480.36
IUPAC Name[(3S,4R)-3-[(E)-but-1-enyl]-1-(2,2-dimethylpropanoyloxymethyl)-4-(triethylsilylmethyl)cyclopentyl]methyl 2,2-dimethylpropanoate
SMILESCC/C=C/[C@@H]1CC(COC(=O)C(C)(C)C)(COC(=O)C(C)(C)C)C[C@H]1C[Si](CC)(CC)CC
InChIInChI=1S/C28H52O4Si/c1-11-15-16-22-17-28(20-31-24(29)26(5,6)7,21-32-25(30)27(8,9)10)18-23(22)19-33(12-2,13-3)14-4/h15-16,22-23H,11-14,17-21H2,1-10H3/b16-15+/t22-,23+/m1/s1
InChIKeyPHECDSONDHKKOC-OVRJOZPVSA-N
XLogP7.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.81
LogP ≤ 57.65
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'}

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Related Compounds

ethyl 2-[(1R,2R)-4,4-dimethyl-2-[(E)-3-trimethylsilylprop-1-enyl]cyclopentyl]acetate
CID 14608161
ethyl 2-[(2R)-4,4-dimethyl-2-[(E)-3-trimethylsilylprop-1-enyl]cyclopentyl]acetate
CID 135049386
1-Triethoxysilylpropyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22388806
3-Triethoxysilylpropyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23109827
trans-diethyl (3S,4S)-3-[(E)-3-[tert-butyl(dimethyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 10053771
trans-diethyl (3S,4S)-3-[(E)-3-tributylstannylprop-1-enyl]-4-[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 10055086
trans-diethyl (3S,4S)-3,4-bis[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 10094699
diethyl 3-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[(Z)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 11742319
trans-dimethyl (3S,4R)-3-[(E)-but-1-enyl]-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 101154284
trans-dimethyl (3S,4R)-3-[(E)-4-deuteriobut-1-enyl]-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 101154286
[(3E,4Z)-1-(2,2-dimethylpropanoyloxymethyl)-3-ethylidene-4-(1-triethylsilylethylidene)cyclopentyl]methyl 2,2-dimethylpropanoate
CID 101217888
[(4Z)-1-(acetyloxymethyl)-3-methyl-4-(1-triethylsilylethylidene)cyclopentyl]methyl acetate
CID 101229220

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-[(E)-but-1-enyl]-1-(2,2-dimethylpropanoyloxymethyl)-4-(triethylsilylmethyl)cyclopentyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3S,4R)-3-[(E)-but-1-enyl]-1-(2,2-dimethylpropanoyloxymethyl)-4-(triethylsilylmethyl)cyclopentyl]methyl 2,2-dimethylpropanoate (CID 101154288) is [(3S,4R)-3-[(E)-but-1-enyl]-1-(2,2-dimethylpropanoyloxymethyl)-4-(triethylsilylmethyl)cyclopentyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,4R)-3-[(E)-but-1-enyl]-1-(2,2-dimethylpropanoyloxymethyl)-4-(triethylsilylmethyl)cyclopentyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,4R)-3-[(E)-but-1-enyl]-1-(2,2-dimethylpropanoyloxymethyl)-4-(triethylsilylmethyl)cyclopentyl]methyl 2,2-dimethylpropanoate is CC/C=C/[C@@H]1CC(COC(=O)C(C)(C)C)(COC(=O)C(C)(C)C)C[C@H]1C[Si](CC)(CC)CC.
What is the InChIKey of [(3S,4R)-3-[(E)-but-1-enyl]-1-(2,2-dimethylpropanoyloxymethyl)-4-(triethylsilylmethyl)cyclopentyl]methyl 2,2-dimethylpropanoate?
The InChIKey is PHECDSONDHKKOC-OVRJOZPVSA-N. The full InChI is InChI=1S/C28H52O4Si/c1-11-15-16-22-17-28(20-31-24(29)26(5,6)7,21-32-25(30)27(8,9)10)18-23(22)19-33(12-2,13-3)14-4/h15-16,22-23H,11-14,17-21H2,1-10H3/b16-15+/t22-,23+/m1/s1.
What are the key properties of [(3S,4R)-3-[(E)-but-1-enyl]-1-(2,2-dimethylpropanoyloxymethyl)-4-(triethylsilylmethyl)cyclopentyl]methyl 2,2-dimethylpropanoate?
[(3S,4R)-3-[(E)-but-1-enyl]-1-(2,2-dimethylpropanoyloxymethyl)-4-(triethylsilylmethyl)cyclopentyl]methyl 2,2-dimethylpropanoate has a molecular weight of 480.81 g/mol, XLogP of 7.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-[(E)-but-1-enyl]-1-(2,2-dimethylpropanoyloxymethyl)-4-(triethylsilylmethyl)cyclopentyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101154288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).