dimethyl 7-oxotricyclo[6.3.0.01,5]undec-5-ene-3,3-dicarboxylate

C15H18O5 — CID 102484614

IUPACdimethyl 7-oxotricyclo[6.3.0.01,5]undec-5-ene-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC(=O)C3CCCC23C1
InChIInChI=1S/C15H18O5/c1-19-12(17)15(13(18)20-2)7-9-6-11(16)10-4-3-5-14(9,10)8-15/h6,10H,3-5,7-8H2,1-2H3
InChIKeyRFDPUXUPOGYPHB-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.41
Rot. Bonds2

About dimethyl 7-oxotricyclo[6.3.0.01,5]undec-5-ene-3,3-dicarboxylate

dimethyl 7-oxotricyclo[6.3.0.01,5]undec-5-ene-3,3-dicarboxylate (PubChem CID 102484614) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is dimethyl 7-oxotricyclo[6.3.0.01,5]undec-5-ene-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-oxotricyclo[6.3.0.01,5]undec-5-ene-3,3-dicarboxylate
PubChem CID102484614
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namedimethyl 7-oxotricyclo[6.3.0.01,5]undec-5-ene-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC(=O)C3CCCC23C1
InChIInChI=1S/C15H18O5/c1-19-12(17)15(13(18)20-2)7-9-6-11(16)10-4-3-5-14(9,10)8-15/h6,10H,3-5,7-8H2,1-2H3
InChIKeyRFDPUXUPOGYPHB-UHFFFAOYSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 7-oxotricyclo[6.3.0.01,5]undec-5-ene-3,3-dicarboxylate?
The IUPAC name of dimethyl 7-oxotricyclo[6.3.0.01,5]undec-5-ene-3,3-dicarboxylate (CID 102484614) is dimethyl 7-oxotricyclo[6.3.0.01,5]undec-5-ene-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 7-oxotricyclo[6.3.0.01,5]undec-5-ene-3,3-dicarboxylate?
The canonical SMILES for dimethyl 7-oxotricyclo[6.3.0.01,5]undec-5-ene-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=CC(=O)C3CCCC23C1.
What is the InChIKey of dimethyl 7-oxotricyclo[6.3.0.01,5]undec-5-ene-3,3-dicarboxylate?
The InChIKey is RFDPUXUPOGYPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-19-12(17)15(13(18)20-2)7-9-6-11(16)10-4-3-5-14(9,10)8-15/h6,10H,3-5,7-8H2,1-2H3.
What are the key properties of dimethyl 7-oxotricyclo[6.3.0.01,5]undec-5-ene-3,3-dicarboxylate?
dimethyl 7-oxotricyclo[6.3.0.01,5]undec-5-ene-3,3-dicarboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-oxotricyclo[6.3.0.01,5]undec-5-ene-3,3-dicarboxylate is sourced from PubChem (CID 102484614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).