(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C20H24O4 — CID 59711456

IUPAC(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C(OC1C(=O)OC2CCCC21)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C20H24O4/c21-19(24-18-12-2-1-3-15(12)23-20(18)22)14-8-11-7-13(14)17-10-5-4-9(6-10)16(11)17/h4-5,9-18H,1-3,6-8H2
InChIKeyFXHMVBGIWAMZSQ-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.72
Rot. Bonds2

About (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 59711456) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID59711456
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C(OC1C(=O)OC2CCCC21)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C20H24O4/c21-19(24-18-12-2-1-3-15(12)23-20(18)22)14-8-11-7-13(14)17-10-5-4-9(6-10)16(11)17/h4-5,9-18H,1-3,6-8H2
InChIKeyFXHMVBGIWAMZSQ-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 (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 59711456) is (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is O=C(OC1C(=O)OC2CCCC21)C1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is FXHMVBGIWAMZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c21-19(24-18-12-2-1-3-15(12)23-20(18)22)14-8-11-7-13(14)17-10-5-4-9(6-10)16(11)17/h4-5,9-18H,1-3,6-8H2.
What are the key properties of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-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 (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 59711456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).