[(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate

C17H22O3Si — CID 134849753

IUPAC[(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(=O)C[C@H]2[C@@H]1[Si](C)(C)c1ccccc1
InChIInChI=1S/C17H22O3Si/c1-11(18)20-16-10-13-14(9-15(13)19)17(16)21(2,3)12-7-5-4-6-8-12/h4-8,13-14,16-17H,9-10H2,1-3H3/t13-,14-,16-,17+/m1/s1
InChIKeyPWCRGBDRXBGXAX-SRABZTEZSA-N
MW302.45 g/mol
LogP2.51
Rot. Bonds3

About [(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate

[(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate (PubChem CID 134849753) has the molecular formula C17H22O3Si and a molecular weight of 302.45 g/mol. Its IUPAC name is [(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate
PubChem CID134849753
Molecular FormulaC17H22O3Si
Molecular Weight302.45 g/mol
Exact Mass302.13
IUPAC Name[(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(=O)C[C@H]2[C@@H]1[Si](C)(C)c1ccccc1
InChIInChI=1S/C17H22O3Si/c1-11(18)20-16-10-13-14(9-15(13)19)17(16)21(2,3)12-7-5-4-6-8-12/h4-8,13-14,16-17H,9-10H2,1-3H3/t13-,14-,16-,17+/m1/s1
InChIKeyPWCRGBDRXBGXAX-SRABZTEZSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate
CID 134996109
(1R,4R,5S,7R,8S,10S)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxytricyclo[5.2.1.04,10]decan-2-one
CID 99772296
(3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate
CID 15140830
[(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate
CID 102064517
[(3R,5R)-5-phenyloxolan-3-yl] acetate
CID 90478074
[(3S,4R,5R,6S)-6-[dimethyl(phenyl)silyl]-5-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate
CID 10427755
[(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate
CID 129392345
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate
CID 10863628
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
CID 10039969
[[[acetyloxy(diphenyl)silyl]oxy-diphenylsilyl]oxy-diphenylsilyl] acetate
CID 162512141
[(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 170177717

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate?
The IUPAC name of [(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate (CID 134849753) is [(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate.
What is the SMILES notation for [(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate?
The canonical SMILES for [(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate is CC(=O)O[C@@H]1C[C@H]2C(=O)C[C@H]2[C@@H]1[Si](C)(C)c1ccccc1.
What is the InChIKey of [(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate?
The InChIKey is PWCRGBDRXBGXAX-SRABZTEZSA-N. The full InChI is InChI=1S/C17H22O3Si/c1-11(18)20-16-10-13-14(9-15(13)19)17(16)21(2,3)12-7-5-4-6-8-12/h4-8,13-14,16-17H,9-10H2,1-3H3/t13-,14-,16-,17+/m1/s1.
What are the key properties of [(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate?
[(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate has a molecular weight of 302.45 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate is sourced from PubChem (CID 134849753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).