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

C13H18O5 — CID 10967035

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

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

methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate (PubChem CID 10967035) 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)-5-methoxy-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate
PubChem CID10967035
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate
SMILESCOC(=O)[C@]12CC(=O)C=C(OC)[C@H]1[C@@H](CCO)C2
InChIInChI=1S/C13H18O5/c1-17-10-5-9(15)7-13(12(16)18-2)6-8(3-4-14)11(10)13/h5,8,11,14H,3-4,6-7H2,1-2H3/t8-,11+,13+/m0/s1
InChIKeyBLTZFZDKZKUVGO-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)-5-methoxy-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate with MolForge

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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
ethyl 4-[(6S)-6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexen-1-yl]oxybutanoate
CID 71032987
3-(2-Methoxy-4-oxocyclohex-2-en-1-yl)butanoic acid
CID 123805338
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)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate
CID 11118604
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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate?
The IUPAC name of methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate (CID 10967035) is methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate is COC(=O)[C@]12CC(=O)C=C(OC)[C@H]1[C@@H](CCO)C2.
What is the InChIKey of methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate?
The InChIKey is BLTZFZDKZKUVGO-RLCGTCKNSA-N. The full InChI is InChI=1S/C13H18O5/c1-17-10-5-9(15)7-13(12(16)18-2)6-8(3-4-14)11(10)13/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)-5-methoxy-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate?
methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-3-oxobicyclo[4.2.0]oct-4-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)-5-methoxy-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate is sourced from PubChem (CID 10967035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).