dimethyl 12-methylidene-6-oxo-7-oxatricyclo[6.4.0.04,9]dodecane-10,10-dicarboxylate

C16H20O6 — CID 102230203

IUPACdimethyl 12-methylidene-6-oxo-7-oxatricyclo[6.4.0.04,9]dodecane-10,10-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C2C3CCC1C2OC(=O)C3
InChIInChI=1S/C16H20O6/c1-8-7-16(14(18)20-2,15(19)21-3)12-9-4-5-10(8)13(12)22-11(17)6-9/h9-10,12-13H,1,4-7H2,2-3H3
InChIKeyWQBRHXUVMVQPBE-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.24
Rot. Bonds2

About dimethyl 12-methylidene-6-oxo-7-oxatricyclo[6.4.0.04,9]dodecane-10,10-dicarboxylate

dimethyl 12-methylidene-6-oxo-7-oxatricyclo[6.4.0.04,9]dodecane-10,10-dicarboxylate (PubChem CID 102230203) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is dimethyl 12-methylidene-6-oxo-7-oxatricyclo[6.4.0.04,9]dodecane-10,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 12-methylidene-6-oxo-7-oxatricyclo[6.4.0.04,9]dodecane-10,10-dicarboxylate
PubChem CID102230203
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namedimethyl 12-methylidene-6-oxo-7-oxatricyclo[6.4.0.04,9]dodecane-10,10-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C2C3CCC1C2OC(=O)C3
InChIInChI=1S/C16H20O6/c1-8-7-16(14(18)20-2,15(19)21-3)12-9-4-5-10(8)13(12)22-11(17)6-9/h9-10,12-13H,1,4-7H2,2-3H3
InChIKeyWQBRHXUVMVQPBE-UHFFFAOYSA-N
XLogP1.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 12-methylidene-6-oxo-7-oxatricyclo[6.4.0.04,9]dodecane-10,10-dicarboxylate?
The IUPAC name of dimethyl 12-methylidene-6-oxo-7-oxatricyclo[6.4.0.04,9]dodecane-10,10-dicarboxylate (CID 102230203) is dimethyl 12-methylidene-6-oxo-7-oxatricyclo[6.4.0.04,9]dodecane-10,10-dicarboxylate.
What is the SMILES notation for dimethyl 12-methylidene-6-oxo-7-oxatricyclo[6.4.0.04,9]dodecane-10,10-dicarboxylate?
The canonical SMILES for dimethyl 12-methylidene-6-oxo-7-oxatricyclo[6.4.0.04,9]dodecane-10,10-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)C2C3CCC1C2OC(=O)C3.
What is the InChIKey of dimethyl 12-methylidene-6-oxo-7-oxatricyclo[6.4.0.04,9]dodecane-10,10-dicarboxylate?
The InChIKey is WQBRHXUVMVQPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-8-7-16(14(18)20-2,15(19)21-3)12-9-4-5-10(8)13(12)22-11(17)6-9/h9-10,12-13H,1,4-7H2,2-3H3.
What are the key properties of dimethyl 12-methylidene-6-oxo-7-oxatricyclo[6.4.0.04,9]dodecane-10,10-dicarboxylate?
dimethyl 12-methylidene-6-oxo-7-oxatricyclo[6.4.0.04,9]dodecane-10,10-dicarboxylate has a molecular weight of 308.33 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 12-methylidene-6-oxo-7-oxatricyclo[6.4.0.04,9]dodecane-10,10-dicarboxylate is sourced from PubChem (CID 102230203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).