trans-dimethyl (3S,4R)-3-[(E)-4-deuteriobut-1-enyl]-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate

C20H36O4Si — CID 101154286

IUPACtrans-dimethyl (3S,4R)-3-[(E)-4-deuteriobut-1-enyl]-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
SMILES[2H]CC/C=C/[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C[Si](CC)(CC)CC
InChIInChI=1S/C20H36O4Si/c1-7-11-12-16-13-20(18(21)23-5,19(22)24-6)14-17(16)15-25(8-2,9-3)10-4/h11-12,16-17H,7-10,13-15H2,1-6H3/b12-11+/t16-,17+/m1/s1/i1D
InChIKeyZIBKPWWQORFSPN-YJOJGAFASA-N
MW369.60 g/mol
LogP4.82
Rot. Bonds10

About trans-dimethyl (3S,4R)-3-[(E)-4-deuteriobut-1-enyl]-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate

trans-dimethyl (3S,4R)-3-[(E)-4-deuteriobut-1-enyl]-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 101154286) has the molecular formula C20H36O4Si and a molecular weight of 369.60 g/mol. Its IUPAC name is trans-dimethyl (3S,4R)-3-[(E)-4-deuteriobut-1-enyl]-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (3S,4R)-3-[(E)-4-deuteriobut-1-enyl]-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
PubChem CID101154286
Molecular FormulaC20H36O4Si
Molecular Weight369.60 g/mol
Exact Mass369.24
IUPAC Nametrans-dimethyl (3S,4R)-3-[(E)-4-deuteriobut-1-enyl]-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
SMILES[2H]CC/C=C/[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C[Si](CC)(CC)CC
InChIInChI=1S/C20H36O4Si/c1-7-11-12-16-13-20(18(21)23-5,19(22)24-6)14-17(16)15-25(8-2,9-3)10-4/h11-12,16-17H,7-10,13-15H2,1-6H3/b12-11+/t16-,17+/m1/s1/i1D
InChIKeyZIBKPWWQORFSPN-YJOJGAFASA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.60
LogP ≤ 54.82
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 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 10735625
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 3-methyl-4-(1-triethylsilylethylidene)cyclopentane-1,1-dicarboxylate
CID 72771884
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

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (3S,4R)-3-[(E)-4-deuteriobut-1-enyl]-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (3S,4R)-3-[(E)-4-deuteriobut-1-enyl]-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate (CID 101154286) is trans-dimethyl (3S,4R)-3-[(E)-4-deuteriobut-1-enyl]-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (3S,4R)-3-[(E)-4-deuteriobut-1-enyl]-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (3S,4R)-3-[(E)-4-deuteriobut-1-enyl]-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate is [2H]CC/C=C/[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C[Si](CC)(CC)CC.
What is the InChIKey of trans-dimethyl (3S,4R)-3-[(E)-4-deuteriobut-1-enyl]-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is ZIBKPWWQORFSPN-YJOJGAFASA-N. The full InChI is InChI=1S/C20H36O4Si/c1-7-11-12-16-13-20(18(21)23-5,19(22)24-6)14-17(16)15-25(8-2,9-3)10-4/h11-12,16-17H,7-10,13-15H2,1-6H3/b12-11+/t16-,17+/m1/s1/i1D.
What are the key properties of trans-dimethyl (3S,4R)-3-[(E)-4-deuteriobut-1-enyl]-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
trans-dimethyl (3S,4R)-3-[(E)-4-deuteriobut-1-enyl]-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 369.60 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (3S,4R)-3-[(E)-4-deuteriobut-1-enyl]-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101154286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).