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

C15H18O6 — CID 134980306

IUPACmethyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
SMILESCOC(=O)C1=C[C@H]2C(=O)C(OC)(OC)[C@@H]1[C@@]1(C)OC=C[C@@H]21
InChIInChI=1S/C15H18O6/c1-14-10(5-6-21-14)8-7-9(13(17)18-2)11(14)15(19-3,20-4)12(8)16/h5-8,10-11H,1-4H3/t8-,10+,11+,14+/m1/s1
InChIKeyZNBJIXHSANMUKF-ORMVGFHCSA-N
MW294.30 g/mol
LogP0.82
Rot. Bonds3

About 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

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 (PubChem CID 134980306) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
PubChem CID134980306
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namemethyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
SMILESCOC(=O)C1=C[C@H]2C(=O)C(OC)(OC)[C@@H]1[C@@]1(C)OC=C[C@@H]21
InChIInChI=1S/C15H18O6/c1-14-10(5-6-21-14)8-7-9(13(17)18-2)11(14)15(19-3,20-4)12(8)16/h5-8,10-11H,1-4H3/t8-,10+,11+,14+/m1/s1
InChIKeyZNBJIXHSANMUKF-ORMVGFHCSA-N
XLogP0.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.82
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 (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate with MolForge

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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
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)-4-acetyl-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 134980512
4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate
CID 134980720
methyl (1R,4R,5R)-7,7-dimethoxy-5-methyl-8-oxo-5-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 10924359
methyl (1R,4R,8S)-8-[(E)-2-acetyloxyethenyl]-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 11121770
methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
CID 15401612

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C[C@H]2C(=O)C(OC)(OC)[C@@H]1[C@@]1(C)OC=C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is ZNBJIXHSANMUKF-ORMVGFHCSA-N. The full InChI is InChI=1S/C15H18O6/c1-14-10(5-6-21-14)8-7-9(13(17)18-2)11(14)15(19-3,20-4)12(8)16/h5-8,10-11H,1-4H3/t8-,10+,11+,14+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 294.30 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134980306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).