5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol

C17H26O3 — CID 22892156

IUPAC5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol
SMILESOC(O)CCC(O)CC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H26O3/c18-13(3-4-15(19)20)7-11-6-12-8-14(11)17-10-2-1-9(5-10)16(12)17/h1-2,9-20H,3-8H2
InChIKeyRQBPPGYJEKAHCD-UHFFFAOYSA-N
MW278.39 g/mol
LogP1.92
Rot. Bonds5

About 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol

5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol (PubChem CID 22892156) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol.

Molecular Properties

Compound Name5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol
PubChem CID22892156
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol
SMILESOC(O)CCC(O)CC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H26O3/c18-13(3-4-15(19)20)7-11-6-12-8-14(11)17-10-2-1-9(5-10)16(12)17/h1-2,9-20H,3-8H2
InChIKeyRQBPPGYJEKAHCD-UHFFFAOYSA-N
XLogP1.92
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol?
The IUPAC name of 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol (CID 22892156) is 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol.
What is the SMILES notation for 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol?
The canonical SMILES for 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol is OC(O)CCC(O)CC1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol?
The InChIKey is RQBPPGYJEKAHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c18-13(3-4-15(19)20)7-11-6-12-8-14(11)17-10-2-1-9(5-10)16(12)17/h1-2,9-20H,3-8H2.
What are the key properties of 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol?
5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol has a molecular weight of 278.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol is sourced from PubChem (CID 22892156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).