[2-hydroxy-3-(6-oxooxan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C21H28O5 — CID 20736092

IUPAC[2-hydroxy-3-(6-oxooxan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C1CCCC(CC(O)COC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1
InChIInChI=1S/C21H28O5/c22-14(9-15-2-1-3-18(23)26-15)10-25-21(24)17-8-13-7-16(17)20-12-5-4-11(6-12)19(13)20/h4-5,11-17,19-20,22H,1-3,6-10H2
InChIKeyQWKAVSLKVZOVJT-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.47
Rot. Bonds5

About [2-hydroxy-3-(6-oxooxan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

[2-hydroxy-3-(6-oxooxan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 20736092) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is [2-hydroxy-3-(6-oxooxan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name[2-hydroxy-3-(6-oxooxan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID20736092
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name[2-hydroxy-3-(6-oxooxan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C1CCCC(CC(O)COC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1
InChIInChI=1S/C21H28O5/c22-14(9-15-2-1-3-18(23)26-15)10-25-21(24)17-8-13-7-16(17)20-12-5-4-11(6-12)19(13)20/h4-5,11-17,19-20,22H,1-3,6-10H2
InChIKeyQWKAVSLKVZOVJT-UHFFFAOYSA-N
XLogP2.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.47
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-(6-oxooxan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of [2-hydroxy-3-(6-oxooxan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 20736092) is [2-hydroxy-3-(6-oxooxan-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-(6-oxooxan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for [2-hydroxy-3-(6-oxooxan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is O=C1CCCC(CC(O)COC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1.
What is the InChIKey of [2-hydroxy-3-(6-oxooxan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is QWKAVSLKVZOVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5/c22-14(9-15-2-1-3-18(23)26-15)10-25-21(24)17-8-13-7-16(17)20-12-5-4-11(6-12)19(13)20/h4-5,11-17,19-20,22H,1-3,6-10H2.
What are the key properties of [2-hydroxy-3-(6-oxooxan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
[2-hydroxy-3-(6-oxooxan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(6-oxooxan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 20736092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).