dimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate

C15H20O5 — CID 102368823

IUPACdimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2CC3C=CCCC3C1O2
InChIInChI=1S/C15H20O5/c1-18-13(16)15(14(17)19-2)8-10-7-9-5-3-4-6-11(9)12(15)20-10/h3,5,9-12H,4,6-8H2,1-2H3
InChIKeyYGLQOPJJDPGCFF-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.46
Rot. Bonds2

About dimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate

dimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate (PubChem CID 102368823) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate
PubChem CID102368823
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namedimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2CC3C=CCCC3C1O2
InChIInChI=1S/C15H20O5/c1-18-13(16)15(14(17)19-2)8-10-7-9-5-3-4-6-11(9)12(15)20-10/h3,5,9-12H,4,6-8H2,1-2H3
InChIKeyYGLQOPJJDPGCFF-UHFFFAOYSA-N
XLogP1.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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dimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
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methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate
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methyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate
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dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
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methyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate
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methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate?
The IUPAC name of dimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate (CID 102368823) is dimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate.
What is the SMILES notation for dimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate?
The canonical SMILES for dimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate is COC(=O)C1(C(=O)OC)CC2CC3C=CCCC3C1O2.
What is the InChIKey of dimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate?
The InChIKey is YGLQOPJJDPGCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-18-13(16)15(14(17)19-2)8-10-7-9-5-3-4-6-11(9)12(15)20-10/h3,5,9-12H,4,6-8H2,1-2H3.
What are the key properties of dimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate?
dimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate is sourced from PubChem (CID 102368823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).