trans-diethyl (3R,4R)-3-[(E)-3-[dimethyl(phenyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate

C28H44O4SiSn — CID 177464662

IUPACtrans-diethyl (3R,4R)-3-[(E)-3-[dimethyl(phenyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H](/C=C/C[Si](C)(C)c2ccccc2)[C@@H](/C=C/C[Sn](C)(C)C)C1
InChIInChI=1S/C25H35O4Si.3CH3.Sn/c1-6-13-20-18-25(23(26)28-7-2,24(27)29-8-3)19-21(20)14-12-17-30(4,5)22-15-10-9-11-16-22;;;;/h6,9-16,20-21H,1,7-8,17-19H2,2-5H3;3*1H3;/b13-6+,14-12+;;;;/t20-,21-;;;;/m0..../s1
InChIKeyVGUBYXWRYSUBPB-JNTNFIAXSA-N
MW591.45 g/mol
LogP6.19
Rot. Bonds11

About trans-diethyl (3R,4R)-3-[(E)-3-[dimethyl(phenyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate

trans-diethyl (3R,4R)-3-[(E)-3-[dimethyl(phenyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate (PubChem CID 177464662) has the molecular formula C28H44O4SiSn and a molecular weight of 591.45 g/mol. Its IUPAC name is trans-diethyl (3R,4R)-3-[(E)-3-[dimethyl(phenyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (3R,4R)-3-[(E)-3-[dimethyl(phenyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate
PubChem CID177464662
Molecular FormulaC28H44O4SiSn
Molecular Weight591.45 g/mol
Exact Mass592.20
IUPAC Nametrans-diethyl (3R,4R)-3-[(E)-3-[dimethyl(phenyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H](/C=C/C[Si](C)(C)c2ccccc2)[C@@H](/C=C/C[Sn](C)(C)C)C1
InChIInChI=1S/C25H35O4Si.3CH3.Sn/c1-6-13-20-18-25(23(26)28-7-2,24(27)29-8-3)19-21(20)14-12-17-30(4,5)22-15-10-9-11-16-22;;;;/h6,9-16,20-21H,1,7-8,17-19H2,2-5H3;3*1H3;/b13-6+,14-12+;;;;/t20-,21-;;;;/m0..../s1
InChIKeyVGUBYXWRYSUBPB-JNTNFIAXSA-N
XLogP6.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.45
LogP ≤ 56.19
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

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CID 101464653
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diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
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trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
trans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate
CID 177396679
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cis-dimethyl (3R,4R)-3-[[dimethyl(phenyl)silyl]methyl]-4-methylcyclopentane-1,1-dicarboxylate
CID 11783022
diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate
CID 46210382
trans-ethyl (1S,2R)-1-benzamido-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 70700365
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Frequently Asked Questions

What is the IUPAC name of trans-diethyl (3R,4R)-3-[(E)-3-[dimethyl(phenyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (3R,4R)-3-[(E)-3-[dimethyl(phenyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate (CID 177464662) is trans-diethyl (3R,4R)-3-[(E)-3-[dimethyl(phenyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (3R,4R)-3-[(E)-3-[dimethyl(phenyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (3R,4R)-3-[(E)-3-[dimethyl(phenyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H](/C=C/C[Si](C)(C)c2ccccc2)[C@@H](/C=C/C[Sn](C)(C)C)C1.
What is the InChIKey of trans-diethyl (3R,4R)-3-[(E)-3-[dimethyl(phenyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is VGUBYXWRYSUBPB-JNTNFIAXSA-N. The full InChI is InChI=1S/C25H35O4Si.3CH3.Sn/c1-6-13-20-18-25(23(26)28-7-2,24(27)29-8-3)19-21(20)14-12-17-30(4,5)22-15-10-9-11-16-22;;;;/h6,9-16,20-21H,1,7-8,17-19H2,2-5H3;3*1H3;/b13-6+,14-12+;;;;/t20-,21-;;;;/m0..../s1.
What are the key properties of trans-diethyl (3R,4R)-3-[(E)-3-[dimethyl(phenyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate?
trans-diethyl (3R,4R)-3-[(E)-3-[dimethyl(phenyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 591.45 g/mol, XLogP of 6.19, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (3R,4R)-3-[(E)-3-[dimethyl(phenyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 177464662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).