(1S,6R)-8-(2-phenylethynyl)-8-trimethylsilyloxybicyclo[4.2.0]octan-7-one

C19H24O2Si — CID 134922183

IUPAC(1S,6R)-8-(2-phenylethynyl)-8-trimethylsilyloxybicyclo[4.2.0]octan-7-one
SMILESC[Si](C)(C)OC1(C#Cc2ccccc2)C(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C19H24O2Si/c1-22(2,3)21-19(14-13-15-9-5-4-6-10-15)17-12-8-7-11-16(17)18(19)20/h4-6,9-10,16-17H,7-8,11-12H2,1-3H3/t16-,17+,19?/m1/s1
InChIKeyWXGKBJNVIFCPGH-FQZXCLDYSA-N
MW312.48 g/mol
LogP4.02
Rot. Bonds2

About (1S,6R)-8-(2-phenylethynyl)-8-trimethylsilyloxybicyclo[4.2.0]octan-7-one

(1S,6R)-8-(2-phenylethynyl)-8-trimethylsilyloxybicyclo[4.2.0]octan-7-one (PubChem CID 134922183) has the molecular formula C19H24O2Si and a molecular weight of 312.48 g/mol. Its IUPAC name is (1S,6R)-8-(2-phenylethynyl)-8-trimethylsilyloxybicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1S,6R)-8-(2-phenylethynyl)-8-trimethylsilyloxybicyclo[4.2.0]octan-7-one
PubChem CID134922183
Molecular FormulaC19H24O2Si
Molecular Weight312.48 g/mol
Exact Mass312.15
IUPAC Name(1S,6R)-8-(2-phenylethynyl)-8-trimethylsilyloxybicyclo[4.2.0]octan-7-one
SMILESC[Si](C)(C)OC1(C#Cc2ccccc2)C(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C19H24O2Si/c1-22(2,3)21-19(14-13-15-9-5-4-6-10-15)17-12-8-7-11-16(17)18(19)20/h4-6,9-10,16-17H,7-8,11-12H2,1-3H3/t16-,17+,19?/m1/s1
InChIKeyWXGKBJNVIFCPGH-FQZXCLDYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-diphenyl-3-(2-phenylethynyl)-3-trimethylsilyloxyazetidin-2-one
CID 14116413
trimethyl-[(1R,2R)-2-methyl-1-(2-phenylethynyl)cyclopentyl]oxysilane
CID 134942107
1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane
CID 14662042
trimethyl-[[7-(2-phenylethynyl)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]silane
CID 2752689
trimethyl-[[(7S)-7-(2-phenylethynyl)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]silane
CID 99863917
trimethyl-[[(2S,3R,4S,5S)-5-methyl-2-phenyl-4-(2-phenylethynyl)-1-oxaspiro[2.5]octan-4-yl]oxy]silane
CID 24899121
(1R,7S,8S)-1-(2-phenylethynyl)bicyclo[5.1.0]octane-8-carbaldehyde
CID 101359434
1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane
CID 24806214
trimethyl-[4-methylidene-1-(2-phenylethynyl)-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]oxysilane
CID 134983521
(1R,6S)-8,8-dimethylbicyclo[4.2.0]octan-7-one
CID 51357758
2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol
CID 101451441
(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-8-(2-phenylethynyl)-8-trimethylsilyloxybicyclo[4.2.0]octan-7-one?
The IUPAC name of (1S,6R)-8-(2-phenylethynyl)-8-trimethylsilyloxybicyclo[4.2.0]octan-7-one (CID 134922183) is (1S,6R)-8-(2-phenylethynyl)-8-trimethylsilyloxybicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1S,6R)-8-(2-phenylethynyl)-8-trimethylsilyloxybicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1S,6R)-8-(2-phenylethynyl)-8-trimethylsilyloxybicyclo[4.2.0]octan-7-one is C[Si](C)(C)OC1(C#Cc2ccccc2)C(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (1S,6R)-8-(2-phenylethynyl)-8-trimethylsilyloxybicyclo[4.2.0]octan-7-one?
The InChIKey is WXGKBJNVIFCPGH-FQZXCLDYSA-N. The full InChI is InChI=1S/C19H24O2Si/c1-22(2,3)21-19(14-13-15-9-5-4-6-10-15)17-12-8-7-11-16(17)18(19)20/h4-6,9-10,16-17H,7-8,11-12H2,1-3H3/t16-,17+,19?/m1/s1.
What are the key properties of (1S,6R)-8-(2-phenylethynyl)-8-trimethylsilyloxybicyclo[4.2.0]octan-7-one?
(1S,6R)-8-(2-phenylethynyl)-8-trimethylsilyloxybicyclo[4.2.0]octan-7-one has a molecular weight of 312.48 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-8-(2-phenylethynyl)-8-trimethylsilyloxybicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 134922183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).