[(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate

C12H13NO4 — CID 10799739

IUPAC[(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate
SMILESCC(=O)OC1(C#N)C[C@]2(C)O[C@@]1(C)C=CC2=O
InChIInChI=1S/C12H13NO4/c1-8(14)16-12(7-13)6-10(2)9(15)4-5-11(12,3)17-10/h4-5H,6H2,1-3H3/t10-,11-,12?/m0/s1
InChIKeyYWAJKBVMNBHFGW-NDQFZYFBSA-N
MW235.24 g/mol
LogP0.89
Rot. Bonds1

About [(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate

[(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate (PubChem CID 10799739) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is [(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate.

Molecular Properties

Compound Name[(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate
PubChem CID10799739
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name[(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate
SMILESCC(=O)OC1(C#N)C[C@]2(C)O[C@@]1(C)C=CC2=O
InChIInChI=1S/C12H13NO4/c1-8(14)16-12(7-13)6-10(2)9(15)4-5-11(12,3)17-10/h4-5H,6H2,1-3H3/t10-,11-,12?/m0/s1
InChIKeyYWAJKBVMNBHFGW-NDQFZYFBSA-N
XLogP0.89
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate with MolForge

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Related Compounds

(1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
CID 139256618
(1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
CID 10559204
(1R,5S)-1,5-dimethyl-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carbonitrile
CID 11052196
1,5-Dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
CID 85185594

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate?
The IUPAC name of [(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate (CID 10799739) is [(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate.
What is the SMILES notation for [(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate?
The canonical SMILES for [(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate is CC(=O)OC1(C#N)C[C@]2(C)O[C@@]1(C)C=CC2=O.
What is the InChIKey of [(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate?
The InChIKey is YWAJKBVMNBHFGW-NDQFZYFBSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8(14)16-12(7-13)6-10(2)9(15)4-5-11(12,3)17-10/h4-5H,6H2,1-3H3/t10-,11-,12?/m0/s1.
What are the key properties of [(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate?
[(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate has a molecular weight of 235.24 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate is sourced from PubChem (CID 10799739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).