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

C15H22O5 — CID 11129750

IUPACmethyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-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(C)C
InChIInChI=1S/C15H22O5/c1-14(2)10(5-6-16)12-11(19-3)7-9(17)8-15(12,14)13(18)20-4/h7,10,12,16H,5-6,8H2,1-4H3/t10-,12-,15+/m1/s1
InChIKeyXGGFWYXGIXCPQA-HCKVZZMMSA-N
MW282.34 g/mol
LogP1.30
Rot. Bonds4

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

methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate (PubChem CID 11129750) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate
PubChem CID11129750
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-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(C)C
InChIInChI=1S/C15H22O5/c1-14(2)10(5-6-16)12-11(19-3)7-9(17)8-15(12,14)13(18)20-4/h7,10,12,16H,5-6,8H2,1-4H3/t10-,12-,15+/m1/s1
InChIKeyXGGFWYXGIXCPQA-HCKVZZMMSA-N
XLogP1.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate with MolForge

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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
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)-5-methoxy-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate
CID 10967035
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-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate?
The IUPAC name of methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate (CID 11129750) is methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-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-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-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(C)C.
What is the InChIKey of methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate?
The InChIKey is XGGFWYXGIXCPQA-HCKVZZMMSA-N. The full InChI is InChI=1S/C15H22O5/c1-14(2)10(5-6-16)12-11(19-3)7-9(17)8-15(12,14)13(18)20-4/h7,10,12,16H,5-6,8H2,1-4H3/t10-,12-,15+/m1/s1.
What are the key properties of methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate?
methyl (1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.30, 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-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carboxylate is sourced from PubChem (CID 11129750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).