methyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate

C13H16O5 — CID 100982220

IUPACmethyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate
SMILESCOC(=O)C1=CC2CC3CCOC(OC)(C2=O)C13
InChIInChI=1S/C13H16O5/c1-16-12(15)9-6-8-5-7-3-4-18-13(17-2,10(7)9)11(8)14/h6-8,10H,3-5H2,1-2H3
InChIKeyPSCLMLZKQJWDFL-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.68
Rot. Bonds2

About methyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate

methyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate (PubChem CID 100982220) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate
PubChem CID100982220
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate
SMILESCOC(=O)C1=CC2CC3CCOC(OC)(C2=O)C13
InChIInChI=1S/C13H16O5/c1-16-12(15)9-6-8-5-7-3-4-18-13(17-2,10(7)9)11(8)14/h6-8,10H,3-5H2,1-2H3
InChIKeyPSCLMLZKQJWDFL-UHFFFAOYSA-N
XLogP0.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
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 11-butyl-2-oxo-3-prop-2-ynoxy-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate
CID 72807187
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
Dimethyl 11-butyl-3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate
CID 135067924
Dimethyl 3-acetyloxy-11-butyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate
CID 135068846
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 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate?
The IUPAC name of methyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate (CID 100982220) is methyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate.
What is the SMILES notation for methyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate?
The canonical SMILES for methyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate is COC(=O)C1=CC2CC3CCOC(OC)(C2=O)C13.
What is the InChIKey of methyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate?
The InChIKey is PSCLMLZKQJWDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-12(15)9-6-8-5-7-3-4-18-13(17-2,10(7)9)11(8)14/h6-8,10H,3-5H2,1-2H3.
What are the key properties of methyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate?
methyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate is sourced from PubChem (CID 100982220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).