[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C25H30O6 — CID 172713537

IUPAC[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2CC1CC2OC(=O)C1CC2C(=O)C1C1C3C=CC(C3=O)C21
InChIInChI=1S/C25H30O6/c1-25(2,3)31-24(29)14-7-11-6-10(14)8-17(11)30-23(28)16-9-15-18-12-4-5-13(21(12)26)19(18)20(16)22(15)27/h4-5,10-20H,6-9H2,1-3H3
InChIKeyFOFKNPVTZUUMKQ-UHFFFAOYSA-N
MW426.51 g/mol
LogP2.74
Rot. Bonds3

About [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 172713537) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID172713537
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2CC1CC2OC(=O)C1CC2C(=O)C1C1C3C=CC(C3=O)C21
InChIInChI=1S/C25H30O6/c1-25(2,3)31-24(29)14-7-11-6-10(14)8-17(11)30-23(28)16-9-15-18-12-4-5-13(21(12)26)19(18)20(16)22(15)27/h4-5,10-20H,6-9H2,1-3H3
InChIKeyFOFKNPVTZUUMKQ-UHFFFAOYSA-N
XLogP2.74
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

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Related Compounds

3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172704237
2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172801801
(3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172854705
tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate
CID 129175526
2-cyclopentylpropan-2-yl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 172803468
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate
CID 174169327
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560
9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione
CID 172699559
cis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate
CID 140997237
tert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate
CID 138557166
tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 89204016

Frequently Asked Questions

What is the IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 172713537) is [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(C)(C)OC(=O)C1CC2CC1CC2OC(=O)C1CC2C(=O)C1C1C3C=CC(C3=O)C21.
What is the InChIKey of [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is FOFKNPVTZUUMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6/c1-25(2,3)31-24(29)14-7-11-6-10(14)8-17(11)30-23(28)16-9-15-18-12-4-5-13(21(12)26)19(18)20(16)22(15)27/h4-5,10-20H,6-9H2,1-3H3.
What are the key properties of [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 172713537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).