diethyl (3E,4R)-3-[(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-prop-1-enyl]cyclopentylidene]-4-ethenylcyclopentane-1,1-dicarboxylate

C27H44O5Si — CID 10863724

IUPACdiethyl (3E,4R)-3-[(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-prop-1-enyl]cyclopentylidene]-4-ethenylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OCC)(C(=O)OCC)C/C1=C1\C(O[Si](C)(C)C(C)(C)C)CC[C@H]1/C=C/C
InChIInChI=1S/C27H44O5Si/c1-10-14-20-15-16-22(32-33(8,9)26(5,6)7)23(20)21-18-27(17-19(21)11-2,24(28)30-12-3)25(29)31-13-4/h10-11,14,19-20,22H,2,12-13,15-18H2,1,3-9H3/b14-10+,23-21+/t19-,20+,22?/m0/s1
InChIKeyGGMIUWYEWSNIMM-MJONHORGSA-N
MW476.73 g/mol
LogP6.37
Rot. Bonds8

About diethyl (3E,4R)-3-[(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-prop-1-enyl]cyclopentylidene]-4-ethenylcyclopentane-1,1-dicarboxylate

diethyl (3E,4R)-3-[(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-prop-1-enyl]cyclopentylidene]-4-ethenylcyclopentane-1,1-dicarboxylate (PubChem CID 10863724) has the molecular formula C27H44O5Si and a molecular weight of 476.73 g/mol. Its IUPAC name is diethyl (3E,4R)-3-[(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-prop-1-enyl]cyclopentylidene]-4-ethenylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3E,4R)-3-[(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-prop-1-enyl]cyclopentylidene]-4-ethenylcyclopentane-1,1-dicarboxylate
PubChem CID10863724
Molecular FormulaC27H44O5Si
Molecular Weight476.73 g/mol
Exact Mass476.30
IUPAC Namediethyl (3E,4R)-3-[(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-prop-1-enyl]cyclopentylidene]-4-ethenylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OCC)(C(=O)OCC)C/C1=C1\C(O[Si](C)(C)C(C)(C)C)CC[C@H]1/C=C/C
InChIInChI=1S/C27H44O5Si/c1-10-14-20-15-16-22(32-33(8,9)26(5,6)7)23(20)21-18-27(17-19(21)11-2,24(28)30-12-3)25(29)31-13-4/h10-11,14,19-20,22H,2,12-13,15-18H2,1,3-9H3/b14-10+,23-21+/t19-,20+,22?/m0/s1
InChIKeyGGMIUWYEWSNIMM-MJONHORGSA-N
XLogP6.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.73
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
CID 11223559
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,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 134900202
diethyl (3aR)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 135061608
diethyl (3aS)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 135062700
dimethyl (3Z,4E)-3-(triethylsilylmethylidene)-4-(2-triethylsilyloxypropylidene)cyclopentane-1,1-dicarboxylate
CID 11730567
diethyl (4Z)-3-ethenyl-4-(3-trimethylsilylprop-2-ynylidene)cyclopentane-1,1-dicarboxylate
CID 11759844
dimethyl (3aR,6S)-8-methyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 10928473
diethyl 3-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[(Z)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 11742319
Diethyl 7-trimethylsilyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 24808268
dimethyl (3aS,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 100994773
dimethyl (3aR,6R)-8-methyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 101022129

Frequently Asked Questions

What is the IUPAC name of diethyl (3E,4R)-3-[(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-prop-1-enyl]cyclopentylidene]-4-ethenylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3E,4R)-3-[(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-prop-1-enyl]cyclopentylidene]-4-ethenylcyclopentane-1,1-dicarboxylate (CID 10863724) is diethyl (3E,4R)-3-[(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-prop-1-enyl]cyclopentylidene]-4-ethenylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3E,4R)-3-[(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-prop-1-enyl]cyclopentylidene]-4-ethenylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3E,4R)-3-[(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-prop-1-enyl]cyclopentylidene]-4-ethenylcyclopentane-1,1-dicarboxylate is C=C[C@H]1CC(C(=O)OCC)(C(=O)OCC)C/C1=C1\C(O[Si](C)(C)C(C)(C)C)CC[C@H]1/C=C/C.
What is the InChIKey of diethyl (3E,4R)-3-[(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-prop-1-enyl]cyclopentylidene]-4-ethenylcyclopentane-1,1-dicarboxylate?
The InChIKey is GGMIUWYEWSNIMM-MJONHORGSA-N. The full InChI is InChI=1S/C27H44O5Si/c1-10-14-20-15-16-22(32-33(8,9)26(5,6)7)23(20)21-18-27(17-19(21)11-2,24(28)30-12-3)25(29)31-13-4/h10-11,14,19-20,22H,2,12-13,15-18H2,1,3-9H3/b14-10+,23-21+/t19-,20+,22?/m0/s1.
What are the key properties of diethyl (3E,4R)-3-[(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-prop-1-enyl]cyclopentylidene]-4-ethenylcyclopentane-1,1-dicarboxylate?
diethyl (3E,4R)-3-[(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-prop-1-enyl]cyclopentylidene]-4-ethenylcyclopentane-1,1-dicarboxylate has a molecular weight of 476.73 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3E,4R)-3-[(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-prop-1-enyl]cyclopentylidene]-4-ethenylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10863724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).