methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate

C14H18O6 — CID 101086293

IUPACmethyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate
SMILESCOC(=O)C1=C[C@@H]2[C@H]3CCO[C@H]3[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H18O6/c1-17-13(16)8-6-9-7-4-5-20-11(7)10(8)12(15)14(9,18-2)19-3/h6-7,9-11H,4-5H2,1-3H3/t7-,9-,10-,11-/m1/s1
InChIKeyJQOVELMVFVPCGG-QCNRFFRDSA-N
MW282.29 g/mol
LogP0.31
Rot. Bonds3

About methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate

methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate (PubChem CID 101086293) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate
PubChem CID101086293
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namemethyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate
SMILESCOC(=O)C1=C[C@@H]2[C@H]3CCO[C@H]3[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H18O6/c1-17-13(16)8-6-9-7-4-5-20-11(7)10(8)12(15)14(9,18-2)19-3/h6-7,9-11H,4-5H2,1-3H3/t7-,9-,10-,11-/m1/s1
InChIKeyJQOVELMVFVPCGG-QCNRFFRDSA-N
XLogP0.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate with MolForge

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Related Compounds

(5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl) acetate
CID 14476146
[(3aS,5S,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate
CID 162971280
[(3aS,5S,5aR,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate
CID 162971281
methyl (1S,2S,6S,7R)-4-formyl-10,10-dimethoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 11278246
methyl (1S,2S,6S,7R)-4-acetyl-10,10-dimethoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 12079325
dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate
CID 134925027
[(3R,3aS,5S,5aS,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 101277242
[(3R,5R,5aS,6S)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 162883279
[(3R,3aS,5S,5aR,6S,9aR,9bR)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 162883280
methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
CID 15401612
Methyl 3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
CID 85308277
Methyl 12,12-dimethoxy-11-oxo-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-9-carboxylate
CID 100943025

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate?
The IUPAC name of methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate (CID 101086293) is methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate.
What is the SMILES notation for methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate?
The canonical SMILES for methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate is COC(=O)C1=C[C@@H]2[C@H]3CCO[C@H]3[C@@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate?
The InChIKey is JQOVELMVFVPCGG-QCNRFFRDSA-N. The full InChI is InChI=1S/C14H18O6/c1-17-13(16)8-6-9-7-4-5-20-11(7)10(8)12(15)14(9,18-2)19-3/h6-7,9-11H,4-5H2,1-3H3/t7-,9-,10-,11-/m1/s1.
What are the key properties of methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate?
methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate has a molecular weight of 282.29 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate is sourced from PubChem (CID 101086293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).