[2-hydroxy-3-(5-oxooxolan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C20H26O5 — CID 20736095

IUPAC[2-hydroxy-3-(5-oxooxolan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C1CCC(CC(O)COC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1
InChIInChI=1S/C20H26O5/c21-13(8-14-3-4-17(22)25-14)9-24-20(23)16-7-12-6-15(16)19-11-2-1-10(5-11)18(12)19/h1-2,10-16,18-19,21H,3-9H2
InChIKeyYUCAHRVIAIQXPE-UHFFFAOYSA-N
MW346.42 g/mol
LogP2.08
Rot. Bonds5

About [2-hydroxy-3-(5-oxooxolan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

[2-hydroxy-3-(5-oxooxolan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 20736095) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [2-hydroxy-3-(5-oxooxolan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name[2-hydroxy-3-(5-oxooxolan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID20736095
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[2-hydroxy-3-(5-oxooxolan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C1CCC(CC(O)COC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1
InChIInChI=1S/C20H26O5/c21-13(8-14-3-4-17(22)25-14)9-24-20(23)16-7-12-6-15(16)19-11-2-1-10(5-11)18(12)19/h1-2,10-16,18-19,21H,3-9H2
InChIKeyYUCAHRVIAIQXPE-UHFFFAOYSA-N
XLogP2.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxy-3-(5-oxooxolan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of [2-hydroxy-3-(5-oxooxolan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 20736095) is [2-hydroxy-3-(5-oxooxolan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for [2-hydroxy-3-(5-oxooxolan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for [2-hydroxy-3-(5-oxooxolan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is O=C1CCC(CC(O)COC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1.
What is the InChIKey of [2-hydroxy-3-(5-oxooxolan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is YUCAHRVIAIQXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c21-13(8-14-3-4-17(22)25-14)9-24-20(23)16-7-12-6-15(16)19-11-2-1-10(5-11)18(12)19/h1-2,10-16,18-19,21H,3-9H2.
What are the key properties of [2-hydroxy-3-(5-oxooxolan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
[2-hydroxy-3-(5-oxooxolan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 346.42 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(5-oxooxolan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 20736095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).