actinium;1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol;bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol)

C135H234Ac4O21 — CID 158627350

IUPACactinium;1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol;bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol)
SMILESCC1C(C)C2CC1C1C3CC(C(O)CCC4(C)OCCCO4)C(C3)C21.CC1C(C)C2CC1C1C3CC(C(O)CCC4(C)OCCCO4)C(C3)C21.CC1C2CC(C(O)CCCCC3OCCCO3)C(C2)C1C.CC1C2CC(C(O)CCCCC3OCCCO3)C(C2)C1C.CC1C2CC(CC(O)CCC3OCCCO3)C(C2)C1C.CC1C2CC(CCCC(O)CCC3OCCCO3)C(C2)C1C.CC1C2CC(CCCC(O)CCC3OCCCO3)C(C2)C1C.[Ac].[Ac].[Ac].[Ac]
InChIInChI=1S/2C22H36O3.2C19H34O3.2C18H32O3.C17H30O3.4Ac/c2*1-12-13(2)16-11-15(12)20-14-9-17(18(10-14)21(16)20)19(23)5-6-22(3)24-7-4-8-25-22;2*1-13-14(2)18-12-16(13)11-15(18)5-3-6-17(20)7-8-19-21-9-4-10-22-19;2*1-12-13(2)15-10-14(12)11-16(15)17(19)6-3-4-7-18-20-8-5-9-21-18;1-11-12(2)16-10-13(11)8-14(16)9-15(18)4-5-17-19-6-3-7-20-17;;;;/h2*12-21,23H,4-11H2,1-3H3;2*13-20H,3-12H2,1-2H3;2*12-19H,3-11H2,1-2H3;11-18H,3-10H2,1-2H3;;;;
InChIKeyLBBOGDFWEKLNIS-UHFFFAOYSA-N
MW3101.34 g/mol
LogP26.57
Rot. Bonds39

About actinium;1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol;bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol)

actinium;1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol;bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol) (PubChem CID 158627350) has the molecular formula C135H234Ac4O21 and a molecular weight of 3101.34 g/mol. Its IUPAC name is actinium;1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol;bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol).

Molecular Properties

Compound Nameactinium;1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol;bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol)
PubChem CID158627350
Molecular FormulaC135H234Ac4O21
Molecular Weight3101.34 g/mol
Exact Mass3099.84
IUPAC Nameactinium;1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol;bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol)
SMILESCC1C(C)C2CC1C1C3CC(C(O)CCC4(C)OCCCO4)C(C3)C21.CC1C(C)C2CC1C1C3CC(C(O)CCC4(C)OCCCO4)C(C3)C21.CC1C2CC(C(O)CCCCC3OCCCO3)C(C2)C1C.CC1C2CC(C(O)CCCCC3OCCCO3)C(C2)C1C.CC1C2CC(CC(O)CCC3OCCCO3)C(C2)C1C.CC1C2CC(CCCC(O)CCC3OCCCO3)C(C2)C1C.CC1C2CC(CCCC(O)CCC3OCCCO3)C(C2)C1C.[Ac].[Ac].[Ac].[Ac]
InChIInChI=1S/2C22H36O3.2C19H34O3.2C18H32O3.C17H30O3.4Ac/c2*1-12-13(2)16-11-15(12)20-14-9-17(18(10-14)21(16)20)19(23)5-6-22(3)24-7-4-8-25-22;2*1-13-14(2)18-12-16(13)11-15(18)5-3-6-17(20)7-8-19-21-9-4-10-22-19;2*1-12-13(2)15-10-14(12)11-16(15)17(19)6-3-4-7-18-20-8-5-9-21-18;1-11-12(2)16-10-13(11)8-14(16)9-15(18)4-5-17-19-6-3-7-20-17;;;;/h2*12-21,23H,4-11H2,1-3H3;2*13-20H,3-12H2,1-2H3;2*12-19H,3-11H2,1-2H3;11-18H,3-10H2,1-2H3;;;;
InChIKeyLBBOGDFWEKLNIS-UHFFFAOYSA-N
XLogP26.57
TPSA270.83 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds39
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003101.34
LogP ≤ 526.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze actinium;1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol;bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of actinium;1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol;bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol)?
The IUPAC name of actinium;1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol;bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol) (CID 158627350) is actinium;1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol;bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol).
What is the SMILES notation for actinium;1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol;bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol)?
The canonical SMILES for actinium;1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol;bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol) is CC1C(C)C2CC1C1C3CC(C(O)CCC4(C)OCCCO4)C(C3)C21.CC1C(C)C2CC1C1C3CC(C(O)CCC4(C)OCCCO4)C(C3)C21.CC1C2CC(C(O)CCCCC3OCCCO3)C(C2)C1C.CC1C2CC(C(O)CCCCC3OCCCO3)C(C2)C1C.CC1C2CC(CC(O)CCC3OCCCO3)C(C2)C1C.CC1C2CC(CCCC(O)CCC3OCCCO3)C(C2)C1C.CC1C2CC(CCCC(O)CCC3OCCCO3)C(C2)C1C.[Ac].[Ac].[Ac].[Ac].
What is the InChIKey of actinium;1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol;bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol)?
The InChIKey is LBBOGDFWEKLNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H36O3.2C19H34O3.2C18H32O3.C17H30O3.4Ac/c2*1-12-13(2)16-11-15(12)20-14-9-17(18(10-14)21(16)20)19(23)5-6-22(3)24-7-4-8-25-22;2*1-13-14(2)18-12-16(13)11-15(18)5-3-6-17(20)7-8-19-21-9-4-10-22-19;2*1-12-13(2)15-10-14(12)11-16(15)17(19)6-3-4-7-18-20-8-5-9-21-18;1-11-12(2)16-10-13(11)8-14(16)9-15(18)4-5-17-19-6-3-7-20-17;;;;/h2*12-21,23H,4-11H2,1-3H3;2*13-20H,3-12H2,1-2H3;2*12-19H,3-11H2,1-2H3;11-18H,3-10H2,1-2H3;;;;.
What are the key properties of actinium;1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol;bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol)?
actinium;1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol;bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol) has a molecular weight of 3101.34 g/mol, XLogP of 26.57, 39 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol;bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol) is sourced from PubChem (CID 158627350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).