methyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate

C13H18O5 — CID 11118604

IUPACmethyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate
SMILESCOC(=O)[C@]12CC(OC)=CC(=O)[C@H]1[C@@H](CCO)C2
InChIInChI=1S/C13H18O5/c1-17-9-5-10(15)11-8(3-4-14)6-13(11,7-9)12(16)18-2/h5,8,11,14H,3-4,6-7H2,1-2H3/t8-,11+,13+/m0/s1
InChIKeyRKMCXMIKTJVQCC-RLCGTCKNSA-N
MW254.28 g/mol
LogP0.67
Rot. Bonds4

About methyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate

methyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate (PubChem CID 11118604) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate
PubChem CID11118604
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate
SMILESCOC(=O)[C@]12CC(OC)=CC(=O)[C@H]1[C@@H](CCO)C2
InChIInChI=1S/C13H18O5/c1-17-9-5-10(15)11-8(3-4-14)6-13(11,7-9)12(16)18-2/h5,8,11,14H,3-4,6-7H2,1-2H3/t8-,11+,13+/m0/s1
InChIKeyRKMCXMIKTJVQCC-RLCGTCKNSA-N
XLogP0.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate
CID 15022261
4-(5,5-Dimethyl-6-oxo-cyclohex-1-enyl)-3-hydroxymethylbutyric acid, methyl ester
CID 535313
methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate
CID 11129750
3-[1-(2-Methoxyethyl)-4,6-dimethyl-2,5-dioxocyclohex-3-en-1-yl]-3-methylbutanoic acid
CID 18320814
2-(4-Ethoxy-2-oxocyclohex-3-en-1-yl)butanoic acid
CID 90900237
methyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-8,8-dimethyl-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate
CID 10858953
methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate
CID 10967035
methyl (1R,3R,11S)-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate
CID 12080260
methyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate
CID 102315687
methyl (1S,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate
CID 177449853
methyl (1S,3R,11S)-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate
CID 177525945

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate (CID 11118604) is methyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate is COC(=O)[C@]12CC(OC)=CC(=O)[C@H]1[C@@H](CCO)C2.
What is the InChIKey of methyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate?
The InChIKey is RKMCXMIKTJVQCC-RLCGTCKNSA-N. The full InChI is InChI=1S/C13H18O5/c1-17-9-5-10(15)11-8(3-4-14)6-13(11,7-9)12(16)18-2/h5,8,11,14H,3-4,6-7H2,1-2H3/t8-,11+,13+/m0/s1.
What are the key properties of methyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate?
methyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate is sourced from PubChem (CID 11118604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).