(1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carbonitrile

C14H19NO3 — CID 101119359

IUPAC(1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carbonitrile
SMILESCOC1=CC(=O)C[C@@]2(C#N)[C@@H]1[C@@H](CCO)C2(C)C
InChIInChI=1S/C14H19NO3/c1-13(2)10(4-5-16)12-11(18-3)6-9(17)7-14(12,13)8-15/h6,10,12,16H,4-5,7H2,1-3H3/t10-,12-,14-/m1/s1
InChIKeyCPOKQAFCBHNGDJ-MPKXVKKWSA-N
MW249.31 g/mol
LogP1.65
Rot. Bonds3

About (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carbonitrile

(1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carbonitrile (PubChem CID 101119359) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carbonitrile.

Molecular Properties

Compound Name(1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carbonitrile
PubChem CID101119359
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carbonitrile
SMILESCOC1=CC(=O)C[C@@]2(C#N)[C@@H]1[C@@H](CCO)C2(C)C
InChIInChI=1S/C14H19NO3/c1-13(2)10(4-5-16)12-11(18-3)6-9(17)7-14(12,13)8-15/h6,10,12,16H,4-5,7H2,1-3H3/t10-,12-,14-/m1/s1
InChIKeyCPOKQAFCBHNGDJ-MPKXVKKWSA-N
XLogP1.65
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carbonitrile?
The IUPAC name of (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carbonitrile (CID 101119359) is (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carbonitrile.
What is the SMILES notation for (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carbonitrile?
The canonical SMILES for (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carbonitrile is COC1=CC(=O)C[C@@]2(C#N)[C@@H]1[C@@H](CCO)C2(C)C.
What is the InChIKey of (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carbonitrile?
The InChIKey is CPOKQAFCBHNGDJ-MPKXVKKWSA-N. The full InChI is InChI=1S/C14H19NO3/c1-13(2)10(4-5-16)12-11(18-3)6-9(17)7-14(12,13)8-15/h6,10,12,16H,4-5,7H2,1-3H3/t10-,12-,14-/m1/s1.
What are the key properties of (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carbonitrile?
(1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carbonitrile has a molecular weight of 249.31 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carbonitrile is sourced from PubChem (CID 101119359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).