methyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate

C14H16O4 — CID 102105474

IUPACmethyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate
SMILESCOC(=O)C1CC2CCC13CCC(=O)C=C3C2=O
InChIInChI=1S/C14H16O4/c1-18-13(17)11-6-8-2-4-14(11)5-3-9(15)7-10(14)12(8)16/h7-8,11H,2-6H2,1H3
InChIKeyMJGFNGPXPOCDJC-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.43
Rot. Bonds1

About methyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate

methyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate (PubChem CID 102105474) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate
PubChem CID102105474
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate
SMILESCOC(=O)C1CC2CCC13CCC(=O)C=C3C2=O
InChIInChI=1S/C14H16O4/c1-18-13(17)11-6-8-2-4-14(11)5-3-9(15)7-10(14)12(8)16/h7-8,11H,2-6H2,1H3
InChIKeyMJGFNGPXPOCDJC-UHFFFAOYSA-N
XLogP1.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate with MolForge

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Related Compounds

methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate
CID 639206
methyl (1'S,3R)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate
CID 58379866
(1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 11012845
methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 67859726
methyl 2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate
CID 71399973
methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate
CID 14805634
(8S,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methyl acetate
CID 168893715
methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate
CID 142657753
methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate
CID 102368825
methyl (1'R,3R)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
CID 58379700
methyl (6S)-6-methyltetracyclo[8.5.1.01,6.013,16]hexadec-10(16)-ene-7-carboxylate
CID 102464256
methyl (1'S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
CID 143977583

Frequently Asked Questions

What is the IUPAC name of methyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate?
The IUPAC name of methyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate (CID 102105474) is methyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate.
What is the SMILES notation for methyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate?
The canonical SMILES for methyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate is COC(=O)C1CC2CCC13CCC(=O)C=C3C2=O.
What is the InChIKey of methyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate?
The InChIKey is MJGFNGPXPOCDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-18-13(17)11-6-8-2-4-14(11)5-3-9(15)7-10(14)12(8)16/h7-8,11H,2-6H2,1H3.
What are the key properties of methyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate?
methyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate is sourced from PubChem (CID 102105474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).