trans-diethyl (3S,4S)-3-[(E)-3-tributylstannylprop-1-enyl]-4-[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate

C32H60O4SiSn — CID 10055086

IUPACtrans-diethyl (3S,4S)-3-[(E)-3-tributylstannylprop-1-enyl]-4-[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate
SMILESCCCC[Sn](C/C=C/[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@H]1/C=C/C[Si](C)(C)C)(CCCC)CCCC
InChIInChI=1S/C20H33O4Si.3C4H9.Sn/c1-7-11-16-14-20(18(21)23-8-2,19(22)24-9-3)15-17(16)12-10-13-25(4,5)6;3*1-3-4-2;/h7,10-12,16-17H,1,8-9,13-15H2,2-6H3;3*1,3-4H2,2H3;/b11-7+,12-10+;;;;/t16-,17-;;;;/m1..../s1
InChIKeyJXKPZWFIGNMAQC-BFMXJIDXSA-N
MW655.63 g/mol
LogP9.42
Rot. Bonds19

About trans-diethyl (3S,4S)-3-[(E)-3-tributylstannylprop-1-enyl]-4-[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate

trans-diethyl (3S,4S)-3-[(E)-3-tributylstannylprop-1-enyl]-4-[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate (PubChem CID 10055086) has the molecular formula C32H60O4SiSn and a molecular weight of 655.63 g/mol. Its IUPAC name is trans-diethyl (3S,4S)-3-[(E)-3-tributylstannylprop-1-enyl]-4-[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (3S,4S)-3-[(E)-3-tributylstannylprop-1-enyl]-4-[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate
PubChem CID10055086
Molecular FormulaC32H60O4SiSn
Molecular Weight655.63 g/mol
Exact Mass656.33
IUPAC Nametrans-diethyl (3S,4S)-3-[(E)-3-tributylstannylprop-1-enyl]-4-[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate
SMILESCCCC[Sn](C/C=C/[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@H]1/C=C/C[Si](C)(C)C)(CCCC)CCCC
InChIInChI=1S/C20H33O4Si.3C4H9.Sn/c1-7-11-16-14-20(18(21)23-8-2,19(22)24-9-3)15-17(16)12-10-13-25(4,5)6;3*1-3-4-2;/h7,10-12,16-17H,1,8-9,13-15H2,2-6H3;3*1,3-4H2,2H3;/b11-7+,12-10+;;;;/t16-,17-;;;;/m1..../s1
InChIKeyJXKPZWFIGNMAQC-BFMXJIDXSA-N
XLogP9.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.63
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl 6-fluoro-7-trimethylsilylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 50901532
dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 11361835
dimethyl (3aS,7R)-8-methyl-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 11416432
diethyl (3aS,4Z,8Z,9aR)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
CID 13808143
ethyl 2-[(1R,2R)-4,4-dimethyl-2-[(E)-3-trimethylsilylprop-1-enyl]cyclopentyl]acetate
CID 14608161
dimethyl (4E)-3-(2-methylprop-1-enyl)-4-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 101256704
diethyl (1S,2R,6R,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate
CID 101350464
dimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 101350508
diethyl (3aR,8aS)-5-methyl-3,3a,6,8a-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 101838177
cis-diethyl (3S,4R)-3-(1-tributylgermylethenyl)-4-(1-tributylstannylethenyl)cyclopentane-1,1-dicarboxylate
CID 134998675
dimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
CID 135032215
ethyl 2-[(2R)-4,4-dimethyl-2-[(E)-3-trimethylsilylprop-1-enyl]cyclopentyl]acetate
CID 135049386

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (3S,4S)-3-[(E)-3-tributylstannylprop-1-enyl]-4-[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (3S,4S)-3-[(E)-3-tributylstannylprop-1-enyl]-4-[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate (CID 10055086) is trans-diethyl (3S,4S)-3-[(E)-3-tributylstannylprop-1-enyl]-4-[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (3S,4S)-3-[(E)-3-tributylstannylprop-1-enyl]-4-[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (3S,4S)-3-[(E)-3-tributylstannylprop-1-enyl]-4-[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate is CCCC[Sn](C/C=C/[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@H]1/C=C/C[Si](C)(C)C)(CCCC)CCCC.
What is the InChIKey of trans-diethyl (3S,4S)-3-[(E)-3-tributylstannylprop-1-enyl]-4-[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is JXKPZWFIGNMAQC-BFMXJIDXSA-N. The full InChI is InChI=1S/C20H33O4Si.3C4H9.Sn/c1-7-11-16-14-20(18(21)23-8-2,19(22)24-9-3)15-17(16)12-10-13-25(4,5)6;3*1-3-4-2;/h7,10-12,16-17H,1,8-9,13-15H2,2-6H3;3*1,3-4H2,2H3;/b11-7+,12-10+;;;;/t16-,17-;;;;/m1..../s1.
What are the key properties of trans-diethyl (3S,4S)-3-[(E)-3-tributylstannylprop-1-enyl]-4-[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate?
trans-diethyl (3S,4S)-3-[(E)-3-tributylstannylprop-1-enyl]-4-[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 655.63 g/mol, XLogP of 9.42, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (3S,4S)-3-[(E)-3-tributylstannylprop-1-enyl]-4-[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10055086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).