[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-trimethylsilylprop-2-ynyl] acetate

C17H26O2Si — CID 101413346

IUPAC[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-trimethylsilylprop-2-ynyl] acetate
SMILESCC(=O)OC(C#C[Si](C)(C)C)C1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H26O2Si/c1-12(18)19-16(9-10-20(4,5)6)14-8-7-13-11-15(14)17(13,2)3/h8,13,15-16H,7,11H2,1-6H3/t13-,15-,16?/m0/s1
InChIKeyPTACNHUNVKTACR-JFXOEICMSA-N
MW290.48 g/mol
LogP3.79
Rot. Bonds2

About [1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-trimethylsilylprop-2-ynyl] acetate

[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-trimethylsilylprop-2-ynyl] acetate (PubChem CID 101413346) has the molecular formula C17H26O2Si and a molecular weight of 290.48 g/mol. Its IUPAC name is [1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-trimethylsilylprop-2-ynyl] acetate.

Molecular Properties

Compound Name[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-trimethylsilylprop-2-ynyl] acetate
PubChem CID101413346
Molecular FormulaC17H26O2Si
Molecular Weight290.48 g/mol
Exact Mass290.17
IUPAC Name[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-trimethylsilylprop-2-ynyl] acetate
SMILESCC(=O)OC(C#C[Si](C)(C)C)C1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H26O2Si/c1-12(18)19-16(9-10-20(4,5)6)14-8-7-13-11-15(14)17(13,2)3/h8,13,15-16H,7,11H2,1-6H3/t13-,15-,16?/m0/s1
InChIKeyPTACNHUNVKTACR-JFXOEICMSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-trimethylsilylprop-2-ynyl] acetate?
The IUPAC name of [1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-trimethylsilylprop-2-ynyl] acetate (CID 101413346) is [1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-trimethylsilylprop-2-ynyl] acetate.
What is the SMILES notation for [1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-trimethylsilylprop-2-ynyl] acetate?
The canonical SMILES for [1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-trimethylsilylprop-2-ynyl] acetate is CC(=O)OC(C#C[Si](C)(C)C)C1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of [1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-trimethylsilylprop-2-ynyl] acetate?
The InChIKey is PTACNHUNVKTACR-JFXOEICMSA-N. The full InChI is InChI=1S/C17H26O2Si/c1-12(18)19-16(9-10-20(4,5)6)14-8-7-13-11-15(14)17(13,2)3/h8,13,15-16H,7,11H2,1-6H3/t13-,15-,16?/m0/s1.
What are the key properties of [1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-trimethylsilylprop-2-ynyl] acetate?
[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-trimethylsilylprop-2-ynyl] acetate has a molecular weight of 290.48 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-trimethylsilylprop-2-ynyl] acetate is sourced from PubChem (CID 101413346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).