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

C18H24AcO3 — CID 18345699

IUPACactinium;3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one
SMILESO=C1OCCC1C(O)CC1CC2CC1C1C3C=CC(C3)C21.[Ac]
InChIInChI=1S/C18H24O3.Ac/c19-15(13-3-4-21-18(13)20)8-11-6-12-7-14(11)17-10-2-1-9(5-10)16(12)17;/h1-2,9-17,19H,3-8H2;
InChIKeyKISVEGZFAAYWMZ-UHFFFAOYSA-N
MW515.39 g/mol
LogP2.39
Rot. Bonds3

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

actinium;3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one (PubChem CID 18345699) has the molecular formula C18H24AcO3 and a molecular weight of 515.39 g/mol. Its IUPAC name is actinium;3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one.

Molecular Properties

Compound Nameactinium;3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one
PubChem CID18345699
Molecular FormulaC18H24AcO3
Molecular Weight515.39 g/mol
Exact Mass515.20
IUPAC Nameactinium;3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one
SMILESO=C1OCCC1C(O)CC1CC2CC1C1C3C=CC(C3)C21.[Ac]
InChIInChI=1S/C18H24O3.Ac/c19-15(13-3-4-21-18(13)20)8-11-6-12-7-14(11)17-10-2-1-9(5-10)16(12)17;/h1-2,9-17,19H,3-8H2;
InChIKeyKISVEGZFAAYWMZ-UHFFFAOYSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol
CID 22892156
1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one
CID 12061826
methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
CID 139891347
(1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde
CID 130969396
2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenol
CID 146533969
9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139797174
4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
CID 22342326
dilithium;propanoate;2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethanol;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)oxolan-2-one;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol
CID 157105451
methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 86585297
(3S)-3-[(1R)-1-hydroxyhexadecyl]oxolan-2-one
CID 11034763
3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxan-2-one
CID 20608193
ethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
CID 139891328

Frequently Asked Questions

What is the IUPAC name of actinium;3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one?
The IUPAC name of actinium;3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one (CID 18345699) is actinium;3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one.
What is the SMILES notation for actinium;3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one?
The canonical SMILES for actinium;3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one is O=C1OCCC1C(O)CC1CC2CC1C1C3C=CC(C3)C21.[Ac].
What is the InChIKey of actinium;3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one?
The InChIKey is KISVEGZFAAYWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3.Ac/c19-15(13-3-4-21-18(13)20)8-11-6-12-7-14(11)17-10-2-1-9(5-10)16(12)17;/h1-2,9-17,19H,3-8H2;.
What are the key properties of actinium;3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one?
actinium;3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one has a molecular weight of 515.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one is sourced from PubChem (CID 18345699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).