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

C17H22AcO3 — CID 18345697

IUPACactinium;3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxolan-2-one
SMILESO=C1OCCC1C(O)C1CC2CC1C1C3C=CC(C3)C21.[Ac]
InChIInChI=1S/C17H22O3.Ac/c18-16(11-3-4-20-17(11)19)13-7-10-6-12(13)15-9-2-1-8(5-9)14(10)15;/h1-2,8-16,18H,3-7H2;
InChIKeyVFAKMBGKCJZLOG-UHFFFAOYSA-N
MW501.36 g/mol
LogP2.00
Rot. Bonds2

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

actinium;3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxolan-2-one (PubChem CID 18345697) has the molecular formula C17H22AcO3 and a molecular weight of 501.36 g/mol. Its IUPAC name is actinium;3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxolan-2-one.

Molecular Properties

Compound Nameactinium;3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxolan-2-one
PubChem CID18345697
Molecular FormulaC17H22AcO3
Molecular Weight501.36 g/mol
Exact Mass501.18
IUPAC Nameactinium;3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxolan-2-one
SMILESO=C1OCCC1C(O)C1CC2CC1C1C3C=CC(C3)C21.[Ac]
InChIInChI=1S/C17H22O3.Ac/c18-16(11-3-4-20-17(11)19)13-7-10-6-12(13)15-9-2-1-8(5-9)14(10)15;/h1-2,8-16,18H,3-7H2;
InChIKeyVFAKMBGKCJZLOG-UHFFFAOYSA-N
XLogP2.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of actinium;3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxolan-2-one?
The IUPAC name of actinium;3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxolan-2-one (CID 18345697) is actinium;3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxolan-2-one.
What is the SMILES notation for actinium;3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxolan-2-one?
The canonical SMILES for actinium;3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxolan-2-one is O=C1OCCC1C(O)C1CC2CC1C1C3C=CC(C3)C21.[Ac].
What is the InChIKey of actinium;3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxolan-2-one?
The InChIKey is VFAKMBGKCJZLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3.Ac/c18-16(11-3-4-20-17(11)19)13-7-10-6-12(13)15-9-2-1-8(5-9)14(10)15;/h1-2,8-16,18H,3-7H2;.
What are the key properties of actinium;3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxolan-2-one?
actinium;3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxolan-2-one has a molecular weight of 501.36 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxolan-2-one is sourced from PubChem (CID 18345697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).