2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C24H28O5 — CID 172801801

IUPAC2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C1C2C=CC1C1C3C(=O)C(CC3C(=O)OCOC3C4CC5CC(C4)CC3C5)C21
InChIInChI=1S/C24H28O5/c25-21-14-1-2-15(21)19-18(14)16-8-17(20(19)22(16)26)24(27)29-9-28-23-12-4-10-3-11(6-12)7-13(23)5-10/h1-2,10-20,23H,3-9H2
InChIKeyQYUHXUQHJWDCQY-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.78
Rot. Bonds4

About 2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 172801801) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID172801801
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C1C2C=CC1C1C3C(=O)C(CC3C(=O)OCOC3C4CC5CC(C4)CC3C5)C21
InChIInChI=1S/C24H28O5/c25-21-14-1-2-15(21)19-18(14)16-8-17(20(19)22(16)26)24(27)29-9-28-23-12-4-10-3-11(6-12)7-13(23)5-10/h1-2,10-20,23H,3-9H2
InChIKeyQYUHXUQHJWDCQY-UHFFFAOYSA-N
XLogP2.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172746473
3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172704237
phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172700791
[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
(3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172854705
2-adamantyloxymethyl propanoate
CID 89187073
2-adamantyloxymethyl prop-2-enoate
CID 59008639
cyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 172694859
9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione
CID 172773786
[(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
CID 122499993
(4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate
CID 89187047
2-adamantyloxymethyl 2-methylbutanoate;ethane
CID 91040572

Frequently Asked Questions

What is the IUPAC name of 2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of 2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 172801801) is 2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for 2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for 2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is O=C1C2C=CC1C1C3C(=O)C(CC3C(=O)OCOC3C4CC5CC(C4)CC3C5)C21.
What is the InChIKey of 2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is QYUHXUQHJWDCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5/c25-21-14-1-2-15(21)19-18(14)16-8-17(20(19)22(16)26)24(27)29-9-28-23-12-4-10-3-11(6-12)7-13(23)5-10/h1-2,10-20,23H,3-9H2.
What are the key properties of 2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 396.48 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 172801801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).