[(1S,2S,5S)-6,7-dichloro-3,4-dioxo-2-bicyclo[3.2.0]heptanyl]methyl 2,2-dimethylpropanoate

C13H16Cl2O4 — CID 101220785

IUPAC[(1S,2S,5S)-6,7-dichloro-3,4-dioxo-2-bicyclo[3.2.0]heptanyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1C(=O)C(=O)[C@H]2C(Cl)C(Cl)[C@@H]12
InChIInChI=1S/C13H16Cl2O4/c1-13(2,3)12(18)19-4-5-6-7(9(15)8(6)14)11(17)10(5)16/h5-9H,4H2,1-3H3/t5-,6+,7-,8?,9?/m1/s1
InChIKeyFSSUTGLPIDKRNT-YOOJIQPZSA-N
MW307.17 g/mol
LogP1.80
Rot. Bonds2

About [(1S,2S,5S)-6,7-dichloro-3,4-dioxo-2-bicyclo[3.2.0]heptanyl]methyl 2,2-dimethylpropanoate

[(1S,2S,5S)-6,7-dichloro-3,4-dioxo-2-bicyclo[3.2.0]heptanyl]methyl 2,2-dimethylpropanoate (PubChem CID 101220785) has the molecular formula C13H16Cl2O4 and a molecular weight of 307.17 g/mol. Its IUPAC name is [(1S,2S,5S)-6,7-dichloro-3,4-dioxo-2-bicyclo[3.2.0]heptanyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2S,5S)-6,7-dichloro-3,4-dioxo-2-bicyclo[3.2.0]heptanyl]methyl 2,2-dimethylpropanoate
PubChem CID101220785
Molecular FormulaC13H16Cl2O4
Molecular Weight307.17 g/mol
Exact Mass306.04
IUPAC Name[(1S,2S,5S)-6,7-dichloro-3,4-dioxo-2-bicyclo[3.2.0]heptanyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1C(=O)C(=O)[C@H]2C(Cl)C(Cl)[C@@H]12
InChIInChI=1S/C13H16Cl2O4/c1-13(2,3)12(18)19-4-5-6-7(9(15)8(6)14)11(17)10(5)16/h5-9H,4H2,1-3H3/t5-,6+,7-,8?,9?/m1/s1
InChIKeyFSSUTGLPIDKRNT-YOOJIQPZSA-N
XLogP1.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate
CID 147288997
[(1R,2R,4R,6R,7R)-8,8-dimethyl-5-oxo-3-oxatricyclo[5.1.0.02,4]octan-6-yl]methyl 2,2-dimethylpropanoate
CID 10912457
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate
CID 15349892
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 118619513
[(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
CID 10891854
[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10419913
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 90801317
[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 91326199
[(1S,2S)-1-methyl-4,7-dioxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 102443964
[(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10058626

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S)-6,7-dichloro-3,4-dioxo-2-bicyclo[3.2.0]heptanyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2S,5S)-6,7-dichloro-3,4-dioxo-2-bicyclo[3.2.0]heptanyl]methyl 2,2-dimethylpropanoate (CID 101220785) is [(1S,2S,5S)-6,7-dichloro-3,4-dioxo-2-bicyclo[3.2.0]heptanyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2S,5S)-6,7-dichloro-3,4-dioxo-2-bicyclo[3.2.0]heptanyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2S,5S)-6,7-dichloro-3,4-dioxo-2-bicyclo[3.2.0]heptanyl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1C(=O)C(=O)[C@H]2C(Cl)C(Cl)[C@@H]12.
What is the InChIKey of [(1S,2S,5S)-6,7-dichloro-3,4-dioxo-2-bicyclo[3.2.0]heptanyl]methyl 2,2-dimethylpropanoate?
The InChIKey is FSSUTGLPIDKRNT-YOOJIQPZSA-N. The full InChI is InChI=1S/C13H16Cl2O4/c1-13(2,3)12(18)19-4-5-6-7(9(15)8(6)14)11(17)10(5)16/h5-9H,4H2,1-3H3/t5-,6+,7-,8?,9?/m1/s1.
What are the key properties of [(1S,2S,5S)-6,7-dichloro-3,4-dioxo-2-bicyclo[3.2.0]heptanyl]methyl 2,2-dimethylpropanoate?
[(1S,2S,5S)-6,7-dichloro-3,4-dioxo-2-bicyclo[3.2.0]heptanyl]methyl 2,2-dimethylpropanoate has a molecular weight of 307.17 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S)-6,7-dichloro-3,4-dioxo-2-bicyclo[3.2.0]heptanyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101220785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).