diethyl (1S,5Z,6S)-5-(trimethylsilylmethylidene)bicyclo[4.1.0]heptane-3,3-dicarboxylate

C17H28O4Si — CID 177459580

IUPACdiethyl (1S,5Z,6S)-5-(trimethylsilylmethylidene)bicyclo[4.1.0]heptane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C/C(=C/[Si](C)(C)C)[C@H]2C[C@H]2C1
InChIInChI=1S/C17H28O4Si/c1-6-20-15(18)17(16(19)21-7-2)9-12-8-14(12)13(10-17)11-22(3,4)5/h11-12,14H,6-10H2,1-5H3/b13-11-/t12-,14-/m0/s1
InChIKeyJIKKKGKECOZXMX-YNQFSJHESA-N
MW324.49 g/mol
LogP3.33
Rot. Bonds5

About diethyl (1S,5Z,6S)-5-(trimethylsilylmethylidene)bicyclo[4.1.0]heptane-3,3-dicarboxylate

diethyl (1S,5Z,6S)-5-(trimethylsilylmethylidene)bicyclo[4.1.0]heptane-3,3-dicarboxylate (PubChem CID 177459580) has the molecular formula C17H28O4Si and a molecular weight of 324.49 g/mol. Its IUPAC name is diethyl (1S,5Z,6S)-5-(trimethylsilylmethylidene)bicyclo[4.1.0]heptane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,5Z,6S)-5-(trimethylsilylmethylidene)bicyclo[4.1.0]heptane-3,3-dicarboxylate
PubChem CID177459580
Molecular FormulaC17H28O4Si
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Namediethyl (1S,5Z,6S)-5-(trimethylsilylmethylidene)bicyclo[4.1.0]heptane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C/C(=C/[Si](C)(C)C)[C@H]2C[C@H]2C1
InChIInChI=1S/C17H28O4Si/c1-6-20-15(18)17(16(19)21-7-2)9-12-8-14(12)13(10-17)11-22(3,4)5/h11-12,14H,6-10H2,1-5H3/b13-11-/t12-,14-/m0/s1
InChIKeyJIKKKGKECOZXMX-YNQFSJHESA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.33
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,5Z,6S)-5-(trimethylsilylmethylidene)bicyclo[4.1.0]heptane-3,3-dicarboxylate?
The IUPAC name of diethyl (1S,5Z,6S)-5-(trimethylsilylmethylidene)bicyclo[4.1.0]heptane-3,3-dicarboxylate (CID 177459580) is diethyl (1S,5Z,6S)-5-(trimethylsilylmethylidene)bicyclo[4.1.0]heptane-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,5Z,6S)-5-(trimethylsilylmethylidene)bicyclo[4.1.0]heptane-3,3-dicarboxylate?
The canonical SMILES for diethyl (1S,5Z,6S)-5-(trimethylsilylmethylidene)bicyclo[4.1.0]heptane-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C/C(=C/[Si](C)(C)C)[C@H]2C[C@H]2C1.
What is the InChIKey of diethyl (1S,5Z,6S)-5-(trimethylsilylmethylidene)bicyclo[4.1.0]heptane-3,3-dicarboxylate?
The InChIKey is JIKKKGKECOZXMX-YNQFSJHESA-N. The full InChI is InChI=1S/C17H28O4Si/c1-6-20-15(18)17(16(19)21-7-2)9-12-8-14(12)13(10-17)11-22(3,4)5/h11-12,14H,6-10H2,1-5H3/b13-11-/t12-,14-/m0/s1.
What are the key properties of diethyl (1S,5Z,6S)-5-(trimethylsilylmethylidene)bicyclo[4.1.0]heptane-3,3-dicarboxylate?
diethyl (1S,5Z,6S)-5-(trimethylsilylmethylidene)bicyclo[4.1.0]heptane-3,3-dicarboxylate has a molecular weight of 324.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,5Z,6S)-5-(trimethylsilylmethylidene)bicyclo[4.1.0]heptane-3,3-dicarboxylate is sourced from PubChem (CID 177459580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).