3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxetan-2-one

C17H22O3 — CID 18345693

IUPAC3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxetan-2-one
SMILESO=C1OCC1C(O)CC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H22O3/c18-14(13-7-20-17(13)19)6-10-4-11-5-12(10)16-9-2-1-8(3-9)15(11)16/h1-2,8-16,18H,3-7H2
InChIKeyCLBAPWSPIRMRNK-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.00
Rot. Bonds3

About 3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxetan-2-one

3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxetan-2-one (PubChem CID 18345693) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxetan-2-one.

Molecular Properties

Compound Name3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxetan-2-one
PubChem CID18345693
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxetan-2-one
SMILESO=C1OCC1C(O)CC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H22O3/c18-14(13-7-20-17(13)19)6-10-4-11-5-12(10)16-9-2-1-8(3-9)15(11)16/h1-2,8-16,18H,3-7H2
InChIKeyCLBAPWSPIRMRNK-UHFFFAOYSA-N
XLogP2.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxetan-2-one?
The IUPAC name of 3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxetan-2-one (CID 18345693) is 3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxetan-2-one.
What is the SMILES notation for 3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxetan-2-one?
The canonical SMILES for 3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxetan-2-one is O=C1OCC1C(O)CC1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxetan-2-one?
The InChIKey is CLBAPWSPIRMRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c18-14(13-7-20-17(13)19)6-10-4-11-5-12(10)16-9-2-1-8(3-9)15(11)16/h1-2,8-16,18H,3-7H2.
What are the key properties of 3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxetan-2-one?
3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxetan-2-one has a molecular weight of 274.36 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxetan-2-one is sourced from PubChem (CID 18345693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).