1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one

C16H26O2Si — CID 134889205

IUPAC1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one
SMILESC=CC(=O)[C@H]1C[C@@H]2CC[C@@]1(C)C(C)=C2O[Si](C)(C)C
InChIInChI=1S/C16H26O2Si/c1-7-14(17)13-10-12-8-9-16(13,3)11(2)15(12)18-19(4,5)6/h7,12-13H,1,8-10H2,2-6H3/t12-,13+,16-/m0/s1
InChIKeyPDIBDSJYJLHWGQ-ZENOOKHLSA-N
MW278.47 g/mol
LogP4.30
Rot. Bonds4

About 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one

1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one (PubChem CID 134889205) has the molecular formula C16H26O2Si and a molecular weight of 278.47 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one
PubChem CID134889205
Molecular FormulaC16H26O2Si
Molecular Weight278.47 g/mol
Exact Mass278.17
IUPAC Name1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one
SMILESC=CC(=O)[C@H]1C[C@@H]2CC[C@@]1(C)C(C)=C2O[Si](C)(C)C
InChIInChI=1S/C16H26O2Si/c1-7-14(17)13-10-12-8-9-16(13,3)11(2)15(12)18-19(4,5)6/h7,12-13H,1,8-10H2,2-6H3/t12-,13+,16-/m0/s1
InChIKeyPDIBDSJYJLHWGQ-ZENOOKHLSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one (CID 134889205) is 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one is C=CC(=O)[C@H]1C[C@@H]2CC[C@@]1(C)C(C)=C2O[Si](C)(C)C.
What is the InChIKey of 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one?
The InChIKey is PDIBDSJYJLHWGQ-ZENOOKHLSA-N. The full InChI is InChI=1S/C16H26O2Si/c1-7-14(17)13-10-12-8-9-16(13,3)11(2)15(12)18-19(4,5)6/h7,12-13H,1,8-10H2,2-6H3/t12-,13+,16-/m0/s1.
What are the key properties of 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one?
1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one has a molecular weight of 278.47 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one is sourced from PubChem (CID 134889205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).