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

C14H18O6 — CID 15401612

IUPACmethyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=C[C@H]2C(=O)C(OC)(OC)[C@@H]1[C@H]1CCO[C@H]12
InChIInChI=1S/C14H18O6/c1-17-13(16)8-6-9-11-7(4-5-20-11)10(8)14(18-2,19-3)12(9)15/h6-7,9-11H,4-5H2,1-3H3/t7-,9-,10-,11-/m1/s1
InChIKeyHHMUBRPIEXAVGF-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-8-carboxylate

methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate (PubChem CID 15401612) 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-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
PubChem CID15401612
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-8-carboxylate
SMILESCOC(=O)C1=C[C@H]2C(=O)C(OC)(OC)[C@@H]1[C@H]1CCO[C@H]12
InChIInChI=1S/C14H18O6/c1-17-13(16)8-6-9-11-7(4-5-20-11)10(8)14(18-2,19-3)12(9)15/h6-7,9-11H,4-5H2,1-3H3/t7-,9-,10-,11-/m1/s1
InChIKeyHHMUBRPIEXAVGF-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'}

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Related Compounds

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
4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate
CID 12079324
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
methyl (1S,2S,6S,7R)-10,10-dimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 12079326
methyl (1S,2S,6S,7R)-10,10-dimethoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 15425724
methyl (1R,2S,4S,6S,7S)-4-methoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate
CID 101385488
dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate
CID 134925027
methyl (1S,2S,6S,7R)-4-formyl-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 134980136
methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 134980306
methyl (1S,2S,6S,7R)-4-acetyl-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 134980512
Methyl 3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
CID 85231475
Methyl 3-methoxy-10,10-dimethyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
CID 85273132

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-8-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-8-carboxylate (CID 15401612) is methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-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-8-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-8-carboxylate is COC(=O)C1=C[C@H]2C(=O)C(OC)(OC)[C@@H]1[C@H]1CCO[C@H]12.
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-8-carboxylate?
The InChIKey is HHMUBRPIEXAVGF-QCNRFFRDSA-N. The full InChI is InChI=1S/C14H18O6/c1-17-13(16)8-6-9-11-7(4-5-20-11)10(8)14(18-2,19-3)12(9)15/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-8-carboxylate?
methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-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-8-carboxylate is sourced from PubChem (CID 15401612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).