[(2S)-6,7-dichloro-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate

C13H18Cl2O4 — CID 11426838

IUPAC[(2S)-6,7-dichloro-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(=O)C2C(Cl)C(Cl)C21C
InChIInChI=1S/C13H18Cl2O4/c1-12(2,3)11(17)18-5-6-13(4)7(10(16)19-6)8(14)9(13)15/h6-9H,5H2,1-4H3/t6-,7?,8?,9?,13?/m1/s1
InChIKeyXDHOHXMJUGQHQG-RMORJWIASA-N
MW309.19 g/mol
LogP2.35
Rot. Bonds2

About [(2S)-6,7-dichloro-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate

[(2S)-6,7-dichloro-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11426838) has the molecular formula C13H18Cl2O4 and a molecular weight of 309.19 g/mol. Its IUPAC name is [(2S)-6,7-dichloro-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-6,7-dichloro-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID11426838
Molecular FormulaC13H18Cl2O4
Molecular Weight309.19 g/mol
Exact Mass308.06
IUPAC Name[(2S)-6,7-dichloro-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(=O)C2C(Cl)C(Cl)C21C
InChIInChI=1S/C13H18Cl2O4/c1-12(2,3)11(17)18-5-6-13(4)7(10(16)19-6)8(14)9(13)15/h6-9H,5H2,1-4H3/t6-,7?,8?,9?,13?/m1/s1
InChIKeyXDHOHXMJUGQHQG-RMORJWIASA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-6,7-dichloro-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-6,7-dichloro-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate (CID 11426838) is [(2S)-6,7-dichloro-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-6,7-dichloro-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-6,7-dichloro-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1OC(=O)C2C(Cl)C(Cl)C21C.
What is the InChIKey of [(2S)-6,7-dichloro-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is XDHOHXMJUGQHQG-RMORJWIASA-N. The full InChI is InChI=1S/C13H18Cl2O4/c1-12(2,3)11(17)18-5-6-13(4)7(10(16)19-6)8(14)9(13)15/h6-9H,5H2,1-4H3/t6-,7?,8?,9?,13?/m1/s1.
What are the key properties of [(2S)-6,7-dichloro-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
[(2S)-6,7-dichloro-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 309.19 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6,7-dichloro-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11426838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).