1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate

C23H30O4 — CID 141353333

IUPAC1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
SMILESO=C(OCOC12CC3CC(CC(C3)C1)C2)C1CC2OC1C1C3C=CC(C3)C21
InChIInChI=1S/C23H30O4/c24-22(17-7-18-19-15-1-2-16(6-15)20(19)21(17)27-18)25-11-26-23-8-12-3-13(9-23)5-14(4-12)10-23/h1-2,12-21H,3-11H2
InChIKeyFRMCKRNVWVLXOX-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.70
Rot. Bonds4

About 1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate

1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate (PubChem CID 141353333) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate.

Molecular Properties

Compound Name1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
PubChem CID141353333
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
SMILESO=C(OCOC12CC3CC(CC(C3)C1)C2)C1CC2OC1C1C3C=CC(C3)C21
InChIInChI=1S/C23H30O4/c24-22(17-7-18-19-15-1-2-16(6-15)20(19)21(17)27-18)25-11-26-23-8-12-3-13(9-23)5-14(4-12)10-23/h1-2,12-21H,3-11H2
InChIKeyFRMCKRNVWVLXOX-UHFFFAOYSA-N
XLogP3.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate with MolForge

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Related Compounds

(2-cyclooctyloxy-2-oxoethyl) 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
CID 141353357
5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid
CID 141353375
4-(1-adamantyloxy)butyl acetate
CID 134839652
(3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139967533
[2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172746473
propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353382
ethyl (1S,2R,6S,7R,8S)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 131846445
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 122216436
2-methylpropoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353298
(10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate
CID 139828832
2-trimethylsilylethyl 5,6-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 90925989
2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 44518403

Frequently Asked Questions

What is the IUPAC name of 1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate?
The IUPAC name of 1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate (CID 141353333) is 1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate.
What is the SMILES notation for 1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate?
The canonical SMILES for 1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate is O=C(OCOC12CC3CC(CC(C3)C1)C2)C1CC2OC1C1C3C=CC(C3)C21.
What is the InChIKey of 1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate?
The InChIKey is FRMCKRNVWVLXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c24-22(17-7-18-19-15-1-2-16(6-15)20(19)21(17)27-18)25-11-26-23-8-12-3-13(9-23)5-14(4-12)10-23/h1-2,12-21H,3-11H2.
What are the key properties of 1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate?
1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate has a molecular weight of 370.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate is sourced from PubChem (CID 141353333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).