actinium;bis(6-(2-bicyclo[2.2.1]hept-5-enyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(2-bicyclo[2.2.1]hept-5-enyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(3-(2-methyl-1,3-dioxan-2-yl)-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-1-ol)

C106H168Ac3O18 — CID 158508805

IUPACactinium;bis(6-(2-bicyclo[2.2.1]hept-5-enyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(2-bicyclo[2.2.1]hept-5-enyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(3-(2-methyl-1,3-dioxan-2-yl)-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-1-ol)
SMILESCC1(CCC(O)C2CC3CC2C2C4C=CC(C4)C32)OCCCO1.CC1(CCC(O)C2CC3CC2C2C4C=CC(C4)C32)OCCCO1.OC(CCCC1CC2C=CC1C2)CCC1OCCCO1.OC(CCCC1CC2C=CC1C2)CCC1OCCCO1.OC(CCCCC1OCCCO1)C1CC2C=CC1C2.OC(CCCCC1OCCCO1)C1CC2C=CC1C2.[Ac].[Ac].[Ac]
InChIInChI=1S/2C20H30O3.2C17H28O3.2C16H26O3.3Ac/c2*1-20(22-7-2-8-23-20)6-5-17(21)15-10-14-11-16(15)19-13-4-3-12(9-13)18(14)19;2*18-16(7-8-17-19-9-2-10-20-17)4-1-3-14-11-13-5-6-15(14)12-13;2*17-15(14-11-12-6-7-13(14)10-12)4-1-2-5-16-18-8-3-9-19-16;;;/h2*3-4,12-19,21H,2,5-11H2,1H3;2*5-6,13-18H,1-4,7-12H2;2*6-7,12-17H,1-5,8-11H2;;;
InChIKeyXQPWOEQEEBVXFI-UHFFFAOYSA-N
MW2411.49 g/mol
LogP19.06
Rot. Bonds34

About actinium;bis(6-(2-bicyclo[2.2.1]hept-5-enyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(2-bicyclo[2.2.1]hept-5-enyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(3-(2-methyl-1,3-dioxan-2-yl)-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-1-ol)

actinium;bis(6-(2-bicyclo[2.2.1]hept-5-enyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(2-bicyclo[2.2.1]hept-5-enyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(3-(2-methyl-1,3-dioxan-2-yl)-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-1-ol) (PubChem CID 158508805) has the molecular formula C106H168Ac3O18 and a molecular weight of 2411.49 g/mol. Its IUPAC name is actinium;bis(6-(2-bicyclo[2.2.1]hept-5-enyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(2-bicyclo[2.2.1]hept-5-enyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(3-(2-methyl-1,3-dioxan-2-yl)-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-1-ol).

Molecular Properties

Compound Nameactinium;bis(6-(2-bicyclo[2.2.1]hept-5-enyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(2-bicyclo[2.2.1]hept-5-enyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(3-(2-methyl-1,3-dioxan-2-yl)-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-1-ol)
PubChem CID158508805
Molecular FormulaC106H168Ac3O18
Molecular Weight2411.49 g/mol
Exact Mass2410.31
IUPAC Nameactinium;bis(6-(2-bicyclo[2.2.1]hept-5-enyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(2-bicyclo[2.2.1]hept-5-enyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(3-(2-methyl-1,3-dioxan-2-yl)-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-1-ol)
SMILESCC1(CCC(O)C2CC3CC2C2C4C=CC(C4)C32)OCCCO1.CC1(CCC(O)C2CC3CC2C2C4C=CC(C4)C32)OCCCO1.OC(CCCC1CC2C=CC1C2)CCC1OCCCO1.OC(CCCC1CC2C=CC1C2)CCC1OCCCO1.OC(CCCCC1OCCCO1)C1CC2C=CC1C2.OC(CCCCC1OCCCO1)C1CC2C=CC1C2.[Ac].[Ac].[Ac]
InChIInChI=1S/2C20H30O3.2C17H28O3.2C16H26O3.3Ac/c2*1-20(22-7-2-8-23-20)6-5-17(21)15-10-14-11-16(15)19-13-4-3-12(9-13)18(14)19;2*18-16(7-8-17-19-9-2-10-20-17)4-1-3-14-11-13-5-6-15(14)12-13;2*17-15(14-11-12-6-7-13(14)10-12)4-1-2-5-16-18-8-3-9-19-16;;;/h2*3-4,12-19,21H,2,5-11H2,1H3;2*5-6,13-18H,1-4,7-12H2;2*6-7,12-17H,1-5,8-11H2;;;
InChIKeyXQPWOEQEEBVXFI-UHFFFAOYSA-N
XLogP19.06
TPSA232.14 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002411.49
LogP ≤ 519.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze actinium;bis(6-(2-bicyclo[2.2.1]hept-5-enyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(2-bicyclo[2.2.1]hept-5-enyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(3-(2-methyl-1,3-dioxan-2-yl)-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-1-ol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of actinium;bis(6-(2-bicyclo[2.2.1]hept-5-enyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(2-bicyclo[2.2.1]hept-5-enyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(3-(2-methyl-1,3-dioxan-2-yl)-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-1-ol)?
The IUPAC name of actinium;bis(6-(2-bicyclo[2.2.1]hept-5-enyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(2-bicyclo[2.2.1]hept-5-enyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(3-(2-methyl-1,3-dioxan-2-yl)-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-1-ol) (CID 158508805) is actinium;bis(6-(2-bicyclo[2.2.1]hept-5-enyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(2-bicyclo[2.2.1]hept-5-enyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(3-(2-methyl-1,3-dioxan-2-yl)-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-1-ol).
What is the SMILES notation for actinium;bis(6-(2-bicyclo[2.2.1]hept-5-enyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(2-bicyclo[2.2.1]hept-5-enyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(3-(2-methyl-1,3-dioxan-2-yl)-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-1-ol)?
The canonical SMILES for actinium;bis(6-(2-bicyclo[2.2.1]hept-5-enyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(2-bicyclo[2.2.1]hept-5-enyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(3-(2-methyl-1,3-dioxan-2-yl)-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-1-ol) is CC1(CCC(O)C2CC3CC2C2C4C=CC(C4)C32)OCCCO1.CC1(CCC(O)C2CC3CC2C2C4C=CC(C4)C32)OCCCO1.OC(CCCC1CC2C=CC1C2)CCC1OCCCO1.OC(CCCC1CC2C=CC1C2)CCC1OCCCO1.OC(CCCCC1OCCCO1)C1CC2C=CC1C2.OC(CCCCC1OCCCO1)C1CC2C=CC1C2.[Ac].[Ac].[Ac].
What is the InChIKey of actinium;bis(6-(2-bicyclo[2.2.1]hept-5-enyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(2-bicyclo[2.2.1]hept-5-enyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(3-(2-methyl-1,3-dioxan-2-yl)-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-1-ol)?
The InChIKey is XQPWOEQEEBVXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H30O3.2C17H28O3.2C16H26O3.3Ac/c2*1-20(22-7-2-8-23-20)6-5-17(21)15-10-14-11-16(15)19-13-4-3-12(9-13)18(14)19;2*18-16(7-8-17-19-9-2-10-20-17)4-1-3-14-11-13-5-6-15(14)12-13;2*17-15(14-11-12-6-7-13(14)10-12)4-1-2-5-16-18-8-3-9-19-16;;;/h2*3-4,12-19,21H,2,5-11H2,1H3;2*5-6,13-18H,1-4,7-12H2;2*6-7,12-17H,1-5,8-11H2;;;.
What are the key properties of actinium;bis(6-(2-bicyclo[2.2.1]hept-5-enyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(2-bicyclo[2.2.1]hept-5-enyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(3-(2-methyl-1,3-dioxan-2-yl)-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-1-ol)?
actinium;bis(6-(2-bicyclo[2.2.1]hept-5-enyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(2-bicyclo[2.2.1]hept-5-enyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(3-(2-methyl-1,3-dioxan-2-yl)-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-1-ol) has a molecular weight of 2411.49 g/mol, XLogP of 19.06, 34 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;bis(6-(2-bicyclo[2.2.1]hept-5-enyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(2-bicyclo[2.2.1]hept-5-enyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(3-(2-methyl-1,3-dioxan-2-yl)-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-1-ol) is sourced from PubChem (CID 158508805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).