(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C20H24O4 — CID 90925353

IUPAC(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C1OC2CC1CCC2OC(=O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C20H24O4/c21-19-11-3-4-15(16(8-11)24-19)23-20(22)14-7-12-6-13(14)18-10-2-1-9(5-10)17(12)18/h1-2,9-18H,3-8H2
InChIKeyHNIMULQLXBQHQL-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.72
Rot. Bonds2

About (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 90925353) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID90925353
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C1OC2CC1CCC2OC(=O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C20H24O4/c21-19-11-3-4-15(16(8-11)24-19)23-20(22)14-7-12-6-13(14)18-10-2-1-9(5-10)17(12)18/h1-2,9-18H,3-8H2
InChIKeyHNIMULQLXBQHQL-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 90925353) is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is O=C1OC2CC1CCC2OC(=O)C1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is HNIMULQLXBQHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c21-19-11-3-4-15(16(8-11)24-19)23-20(22)14-7-12-6-13(14)18-10-2-1-9(5-10)17(12)18/h1-2,9-18H,3-8H2.
What are the key properties of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 90925353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).