methyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-10-carboxylate

C13H16O4 — CID 90471500

IUPACmethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-10-carboxylate
SMILESCOC(=O)C1C2C(=O)OC3(C)CC1(C)C=CC23
InChIInChI=1S/C13H16O4/c1-12-5-4-7-8(9(12)11(15)16-3)10(14)17-13(7,2)6-12/h4-5,7-9H,6H2,1-3H3
InChIKeyZYKNFZCGGOVHDL-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.30
Rot. Bonds1

About methyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-10-carboxylate

methyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-10-carboxylate (PubChem CID 90471500) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-10-carboxylate
PubChem CID90471500
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-10-carboxylate
SMILESCOC(=O)C1C2C(=O)OC3(C)CC1(C)C=CC23
InChIInChI=1S/C13H16O4/c1-12-5-4-7-8(9(12)11(15)16-3)10(14)17-13(7,2)6-12/h4-5,7-9H,6H2,1-3H3
InChIKeyZYKNFZCGGOVHDL-UHFFFAOYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-10-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 5081715
dimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 142765234
methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate
CID 102120144
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate
CID 11230543
methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017
methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 11184006
methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate
CID 124563040
methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 102364670
methyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 102398079
methyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate
CID 10680546
methyl 5-methoxy-4,4,5-trimethyl-2-oxooxolane-3-carboxylate
CID 10262742

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-10-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-10-carboxylate (CID 90471500) is methyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-10-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-10-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-10-carboxylate is COC(=O)C1C2C(=O)OC3(C)CC1(C)C=CC23.
What is the InChIKey of methyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-10-carboxylate?
The InChIKey is ZYKNFZCGGOVHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-12-5-4-7-8(9(12)11(15)16-3)10(14)17-13(7,2)6-12/h4-5,7-9H,6H2,1-3H3.
What are the key properties of methyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-10-carboxylate?
methyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-10-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-10-carboxylate is sourced from PubChem (CID 90471500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).