ethyl (1R,5S)-8-oxo-2-prop-1-en-2-yl-6-(trimethylsilylmethylidene)bicyclo[3.2.1]octane-1-carboxylate

C18H28O3Si — CID 155931125

IUPACethyl (1R,5S)-8-oxo-2-prop-1-en-2-yl-6-(trimethylsilylmethylidene)bicyclo[3.2.1]octane-1-carboxylate
SMILESC=C(C)C1CC[C@@H]2C(=O)[C@@]1(C(=O)OCC)CC2=C[Si](C)(C)C
InChIInChI=1S/C18H28O3Si/c1-7-21-17(20)18-10-13(11-22(4,5)6)14(16(18)19)8-9-15(18)12(2)3/h11,14-15H,2,7-10H2,1,3-6H3/t14-,15?,18+/m0/s1
InChIKeyBEPKCNBEWALRBU-YWQITRNNSA-N
MW320.51 g/mol
LogP3.91
Rot. Bonds4

About ethyl (1R,5S)-8-oxo-2-prop-1-en-2-yl-6-(trimethylsilylmethylidene)bicyclo[3.2.1]octane-1-carboxylate

ethyl (1R,5S)-8-oxo-2-prop-1-en-2-yl-6-(trimethylsilylmethylidene)bicyclo[3.2.1]octane-1-carboxylate (PubChem CID 155931125) has the molecular formula C18H28O3Si and a molecular weight of 320.51 g/mol. Its IUPAC name is ethyl (1R,5S)-8-oxo-2-prop-1-en-2-yl-6-(trimethylsilylmethylidene)bicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-8-oxo-2-prop-1-en-2-yl-6-(trimethylsilylmethylidene)bicyclo[3.2.1]octane-1-carboxylate
PubChem CID155931125
Molecular FormulaC18H28O3Si
Molecular Weight320.51 g/mol
Exact Mass320.18
IUPAC Nameethyl (1R,5S)-8-oxo-2-prop-1-en-2-yl-6-(trimethylsilylmethylidene)bicyclo[3.2.1]octane-1-carboxylate
SMILESC=C(C)C1CC[C@@H]2C(=O)[C@@]1(C(=O)OCC)CC2=C[Si](C)(C)C
InChIInChI=1S/C18H28O3Si/c1-7-21-17(20)18-10-13(11-22(4,5)6)14(16(18)19)8-9-15(18)12(2)3/h11,14-15H,2,7-10H2,1,3-6H3/t14-,15?,18+/m0/s1
InChIKeyBEPKCNBEWALRBU-YWQITRNNSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-8-oxo-2-prop-1-en-2-yl-6-(trimethylsilylmethylidene)bicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of ethyl (1R,5S)-8-oxo-2-prop-1-en-2-yl-6-(trimethylsilylmethylidene)bicyclo[3.2.1]octane-1-carboxylate (CID 155931125) is ethyl (1R,5S)-8-oxo-2-prop-1-en-2-yl-6-(trimethylsilylmethylidene)bicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-8-oxo-2-prop-1-en-2-yl-6-(trimethylsilylmethylidene)bicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for ethyl (1R,5S)-8-oxo-2-prop-1-en-2-yl-6-(trimethylsilylmethylidene)bicyclo[3.2.1]octane-1-carboxylate is C=C(C)C1CC[C@@H]2C(=O)[C@@]1(C(=O)OCC)CC2=C[Si](C)(C)C.
What is the InChIKey of ethyl (1R,5S)-8-oxo-2-prop-1-en-2-yl-6-(trimethylsilylmethylidene)bicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is BEPKCNBEWALRBU-YWQITRNNSA-N. The full InChI is InChI=1S/C18H28O3Si/c1-7-21-17(20)18-10-13(11-22(4,5)6)14(16(18)19)8-9-15(18)12(2)3/h11,14-15H,2,7-10H2,1,3-6H3/t14-,15?,18+/m0/s1.
What are the key properties of ethyl (1R,5S)-8-oxo-2-prop-1-en-2-yl-6-(trimethylsilylmethylidene)bicyclo[3.2.1]octane-1-carboxylate?
ethyl (1R,5S)-8-oxo-2-prop-1-en-2-yl-6-(trimethylsilylmethylidene)bicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 320.51 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-8-oxo-2-prop-1-en-2-yl-6-(trimethylsilylmethylidene)bicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 155931125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).