[2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C25H28O6 — CID 172746473

IUPAC[2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C(COC(=O)C1CC2C(=O)C1C1C3C=CC(C3=O)C21)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H28O6/c26-18(31-25-7-11-3-12(8-25)5-13(4-11)9-25)10-30-24(29)17-6-16-19-14-1-2-15(22(14)27)20(19)21(17)23(16)28/h1-2,11-17,19-21H,3-10H2
InChIKeyJUFSLOPQTZKKTH-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.49
Rot. Bonds4

About [2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

[2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 172746473) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is [2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID172746473
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name[2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C(COC(=O)C1CC2C(=O)C1C1C3C=CC(C3=O)C21)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H28O6/c26-18(31-25-7-11-3-12(8-25)5-13(4-11)9-25)10-30-24(29)17-6-16-19-14-1-2-15(22(14)27)20(19)21(17)23(16)28/h1-2,11-17,19-21H,3-10H2
InChIKeyJUFSLOPQTZKKTH-UHFFFAOYSA-N
XLogP2.49
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.49
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'}

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Related Compounds

2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172801801
phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172700791
3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172704237
(3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172854705
[2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 172740892
[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
[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate
CID 58225789
1-adamantyl but-3-ynoate
CID 21242153
bis(1-adamantyl) 3-oxopentanedioate
CID 101111352
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
CID 141353333
[2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 22752915

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of [2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 172746473) is [2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for [2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for [2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is O=C(COC(=O)C1CC2C(=O)C1C1C3C=CC(C3=O)C21)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is JUFSLOPQTZKKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6/c26-18(31-25-7-11-3-12(8-25)5-13(4-11)9-25)10-30-24(29)17-6-16-19-14-1-2-15(22(14)27)20(19)21(17)23(16)28/h1-2,11-17,19-21H,3-10H2.
What are the key properties of [2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
[2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 424.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 172746473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).