methyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate

C11H11NO4 — CID 10262930

IUPACmethyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate
SMILESCOC(=O)[C@@]12C=CC(=O)O[C@@H]1C[C@]2(C)C#N
InChIInChI=1S/C11H11NO4/c1-10(6-12)5-7-11(10,9(14)15-2)4-3-8(13)16-7/h3-4,7H,5H2,1-2H3/t7-,10-,11-/m1/s1
InChIKeyLQXQSVXWBHFKAY-AVPPRXQKSA-N
MW221.21 g/mol
LogP0.56
Rot. Bonds1

About methyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate

methyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate (PubChem CID 10262930) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is methyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate
PubChem CID10262930
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namemethyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate
SMILESCOC(=O)[C@@]12C=CC(=O)O[C@@H]1C[C@]2(C)C#N
InChIInChI=1S/C11H11NO4/c1-10(6-12)5-7-11(10,9(14)15-2)4-3-8(13)16-7/h3-4,7H,5H2,1-2H3/t7-,10-,11-/m1/s1
InChIKeyLQXQSVXWBHFKAY-AVPPRXQKSA-N
XLogP0.56
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate?
The IUPAC name of methyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate (CID 10262930) is methyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate?
The canonical SMILES for methyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate is COC(=O)[C@@]12C=CC(=O)O[C@@H]1C[C@]2(C)C#N.
What is the InChIKey of methyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate?
The InChIKey is LQXQSVXWBHFKAY-AVPPRXQKSA-N. The full InChI is InChI=1S/C11H11NO4/c1-10(6-12)5-7-11(10,9(14)15-2)4-3-8(13)16-7/h3-4,7H,5H2,1-2H3/t7-,10-,11-/m1/s1.
What are the key properties of methyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate?
methyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate has a molecular weight of 221.21 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate is sourced from PubChem (CID 10262930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).