trans-diethyl (3S,4S)-3-[(E)-3-[tert-butyl(dimethyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate

C26H48O4SiSn — CID 10053771

IUPACtrans-diethyl (3S,4S)-3-[(E)-3-[tert-butyl(dimethyl)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)C(C)(C)C)[C@H](/C=C/C[Sn](C)(C)C)C1
InChIInChI=1S/C23H39O4Si.3CH3.Sn/c1-9-13-18-16-23(20(24)26-10-2,21(25)27-11-3)17-19(18)14-12-15-28(7,8)22(4,5)6;;;;/h9,12-14,18-19H,1,10-11,15-17H2,2-8H3;3*1H3;/b13-9+,14-12+;;;;/t18-,19-;;;;/m1..../s1
InChIKeyOBRZNDCAICDLNU-JIQCCRSKSA-N
MW571.46 g/mol
LogP7.08
Rot. Bonds10

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

trans-diethyl (3S,4S)-3-[(E)-3-[tert-butyl(dimethyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate (PubChem CID 10053771) has the molecular formula C26H48O4SiSn and a molecular weight of 571.46 g/mol. Its IUPAC name is trans-diethyl (3S,4S)-3-[(E)-3-[tert-butyl(dimethyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (3S,4S)-3-[(E)-3-[tert-butyl(dimethyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate
PubChem CID10053771
Molecular FormulaC26H48O4SiSn
Molecular Weight571.46 g/mol
Exact Mass572.23
IUPAC Nametrans-diethyl (3S,4S)-3-[(E)-3-[tert-butyl(dimethyl)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)C(C)(C)C)[C@H](/C=C/C[Sn](C)(C)C)C1
InChIInChI=1S/C23H39O4Si.3CH3.Sn/c1-9-13-18-16-23(20(24)26-10-2,21(25)27-11-3)17-19(18)14-12-15-28(7,8)22(4,5)6;;;;/h9,12-14,18-19H,1,10-11,15-17H2,2-8H3;3*1H3;/b13-9+,14-12+;;;;/t18-,19-;;;;/m1..../s1
InChIKeyOBRZNDCAICDLNU-JIQCCRSKSA-N
XLogP7.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.46
LogP ≤ 57.08
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
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
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
dimethyl (3aS,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 134900202
dimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
CID 135032215

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (3S,4S)-3-[(E)-3-[tert-butyl(dimethyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of 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) is trans-diethyl (3S,4S)-3-[(E)-3-[tert-butyl(dimethyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (3S,4S)-3-[(E)-3-[tert-butyl(dimethyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (3S,4S)-3-[(E)-3-[tert-butyl(dimethyl)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)C(C)(C)C)[C@H](/C=C/C[Sn](C)(C)C)C1.
What is the InChIKey of trans-diethyl (3S,4S)-3-[(E)-3-[tert-butyl(dimethyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is OBRZNDCAICDLNU-JIQCCRSKSA-N. The full InChI is InChI=1S/C23H39O4Si.3CH3.Sn/c1-9-13-18-16-23(20(24)26-10-2,21(25)27-11-3)17-19(18)14-12-15-28(7,8)22(4,5)6;;;;/h9,12-14,18-19H,1,10-11,15-17H2,2-8H3;3*1H3;/b13-9+,14-12+;;;;/t18-,19-;;;;/m1..../s1.
What are the key properties of trans-diethyl (3S,4S)-3-[(E)-3-[tert-butyl(dimethyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate?
trans-diethyl (3S,4S)-3-[(E)-3-[tert-butyl(dimethyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 571.46 g/mol, XLogP of 7.08, 10 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-[tert-butyl(dimethyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10053771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).