dimethyl 5-methyl-6,8-dioxotetracyclo[5.5.1.04,13.010,13]tridec-4-ene-2,2-dicarboxylate

C18H20O6 — CID 102509893

IUPACdimethyl 5-methyl-6,8-dioxotetracyclo[5.5.1.04,13.010,13]tridec-4-ene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C(=O)C3C(=O)CC4CCC1C243
InChIInChI=1S/C18H20O6/c1-8-10-7-17(15(21)23-2,16(22)24-3)12-5-4-9-6-11(19)13(14(8)20)18(9,10)12/h9,12-13H,4-7H2,1-3H3
InChIKeyZDJFKNIMKPLRIU-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.22
Rot. Bonds2

About dimethyl 5-methyl-6,8-dioxotetracyclo[5.5.1.04,13.010,13]tridec-4-ene-2,2-dicarboxylate

dimethyl 5-methyl-6,8-dioxotetracyclo[5.5.1.04,13.010,13]tridec-4-ene-2,2-dicarboxylate (PubChem CID 102509893) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is dimethyl 5-methyl-6,8-dioxotetracyclo[5.5.1.04,13.010,13]tridec-4-ene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-methyl-6,8-dioxotetracyclo[5.5.1.04,13.010,13]tridec-4-ene-2,2-dicarboxylate
PubChem CID102509893
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Namedimethyl 5-methyl-6,8-dioxotetracyclo[5.5.1.04,13.010,13]tridec-4-ene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C(=O)C3C(=O)CC4CCC1C243
InChIInChI=1S/C18H20O6/c1-8-10-7-17(15(21)23-2,16(22)24-3)12-5-4-9-6-11(19)13(14(8)20)18(9,10)12/h9,12-13H,4-7H2,1-3H3
InChIKeyZDJFKNIMKPLRIU-UHFFFAOYSA-N
XLogP1.22
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 5-methyl-6,8-dioxotetracyclo[5.5.1.04,13.010,13]tridec-4-ene-2,2-dicarboxylate with MolForge

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Related Compounds

Methyl phomopsenonate
CID 25229139
methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate
CID 14682634
dimethyl (1R,7S,10R)-5-methyl-6-oxotricyclo[5.2.1.04,10]dec-4-ene-2,2-dicarboxylate
CID 11185020
methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate
CID 11265151
Dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11311298
dimethyl (3R,3aR)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11379748
dimethyl (3R,3aS)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11736851
Dimethyl 5-oxo-6-trimethylgermyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 12013178
diethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate
CID 56839833
Dimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 72811209
diethyl (3aR)-5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101037662
dimethyl (3R,3aR)-3,6-dimethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101110387

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-methyl-6,8-dioxotetracyclo[5.5.1.04,13.010,13]tridec-4-ene-2,2-dicarboxylate?
The IUPAC name of dimethyl 5-methyl-6,8-dioxotetracyclo[5.5.1.04,13.010,13]tridec-4-ene-2,2-dicarboxylate (CID 102509893) is dimethyl 5-methyl-6,8-dioxotetracyclo[5.5.1.04,13.010,13]tridec-4-ene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-methyl-6,8-dioxotetracyclo[5.5.1.04,13.010,13]tridec-4-ene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 5-methyl-6,8-dioxotetracyclo[5.5.1.04,13.010,13]tridec-4-ene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)C(=O)C3C(=O)CC4CCC1C243.
What is the InChIKey of dimethyl 5-methyl-6,8-dioxotetracyclo[5.5.1.04,13.010,13]tridec-4-ene-2,2-dicarboxylate?
The InChIKey is ZDJFKNIMKPLRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6/c1-8-10-7-17(15(21)23-2,16(22)24-3)12-5-4-9-6-11(19)13(14(8)20)18(9,10)12/h9,12-13H,4-7H2,1-3H3.
What are the key properties of dimethyl 5-methyl-6,8-dioxotetracyclo[5.5.1.04,13.010,13]tridec-4-ene-2,2-dicarboxylate?
dimethyl 5-methyl-6,8-dioxotetracyclo[5.5.1.04,13.010,13]tridec-4-ene-2,2-dicarboxylate has a molecular weight of 332.35 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-methyl-6,8-dioxotetracyclo[5.5.1.04,13.010,13]tridec-4-ene-2,2-dicarboxylate is sourced from PubChem (CID 102509893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).