actinium;1-[2-[1-(1-dimethylsilyloxy-2,2,4,5-tetramethylcyclohex-3-en-1-yl)propan-2-yl]-1-hydroxy-3,4-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl]-2-methylpropan-1-one

C28H50AcO4Si — CID 162189579

About actinium;1-[2-[1-(1-dimethylsilyloxy-2,2,4,5-tetramethylcyclohex-3-en-1-yl)propan-2-yl]-1-hydroxy-3,4-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl]-2-methylpropan-1-one

actinium;1-[2-[1-(1-dimethylsilyloxy-2,2,4,5-tetramethylcyclohex-3-en-1-yl)propan-2-yl]-1-hydroxy-3,4-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl]-2-methylpropan-1-one (PubChem CID 162189579) has the molecular formula C28H50AcO4Si and a molecular weight of 705.79 g/mol. Its IUPAC name is actinium;1-[2-[1-(1-dimethylsilyloxy-2,2,4,5-tetramethylcyclohex-3-en-1-yl)propan-2-yl]-1-hydroxy-3,4-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: actinium;1-[2-[1-(1-dimethylsilyloxy-2,2,4,5-tetramethylcyclohex-3-en-1-yl)propan-2-yl]-1-hydroxy-3,4-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl]-2-methylpropan-1-one
• PubChem CID: 162189579
• Molecular Formula: C28H50AcO4Si
• Molecular Weight: 705.79 g/mol
• Exact Mass: 705.38
• IUPAC Name: actinium;1-[2-[1-(1-dimethylsilyloxy-2,2,4,5-tetramethylcyclohex-3-en-1-yl)propan-2-yl]-1-hydroxy-3,4-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl]-2-methylpropan-1-one
• SMILES: CC1=CC(C)(C)C(CC(C)C2C3(O)COC3CC(C)C2(C)C(=O)C(C)C)(O[SiH](C)C)CC1C.[Ac]
• InChI: InChI=1S/C28H50O4Si.Ac/c1-17(2)24(29)26(9)21(6)12-22-28(30,16-31-22)23(26)20(5)15-27(32-33(10)11)14-19(4)18(3)13-25(27,7)8;/h13,17,19-23,30,33H,12,14-16H2,1-11H3
• InChIKey: OGSHPJRBNQNNFY-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.79
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;1-[2-[1-(1-dimethylsilyloxy-2,2,4,5-tetramethylcyclohex-3-en-1-yl)propan-2-yl]-1-hydroxy-3,4-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl]-2-methylpropan-1-one?

The IUPAC name of actinium;1-[2-[1-(1-dimethylsilyloxy-2,2,4,5-tetramethylcyclohex-3-en-1-yl)propan-2-yl]-1-hydroxy-3,4-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl]-2-methylpropan-1-one (CID 162189579) is actinium;1-[2-[1-(1-dimethylsilyloxy-2,2,4,5-tetramethylcyclohex-3-en-1-yl)propan-2-yl]-1-hydroxy-3,4-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl]-2-methylpropan-1-one.

What is the SMILES notation for actinium;1-[2-[1-(1-dimethylsilyloxy-2,2,4,5-tetramethylcyclohex-3-en-1-yl)propan-2-yl]-1-hydroxy-3,4-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl]-2-methylpropan-1-one?

The canonical SMILES for actinium;1-[2-[1-(1-dimethylsilyloxy-2,2,4,5-tetramethylcyclohex-3-en-1-yl)propan-2-yl]-1-hydroxy-3,4-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl]-2-methylpropan-1-one is CC1=CC(C)(C)C(CC(C)C2C3(O)COC3CC(C)C2(C)C(=O)C(C)C)(O[SiH](C)C)CC1C.[Ac].

What is the InChIKey of actinium;1-[2-[1-(1-dimethylsilyloxy-2,2,4,5-tetramethylcyclohex-3-en-1-yl)propan-2-yl]-1-hydroxy-3,4-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl]-2-methylpropan-1-one?

The InChIKey is OGSHPJRBNQNNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O4Si.Ac/c1-17(2)24(29)26(9)21(6)12-22-28(30,16-31-22)23(26)20(5)15-27(32-33(10)11)14-19(4)18(3)13-25(27,7)8;/h13,17,19-23,30,33H,12,14-16H2,1-11H3;.

What are the key properties of actinium;1-[2-[1-(1-dimethylsilyloxy-2,2,4,5-tetramethylcyclohex-3-en-1-yl)propan-2-yl]-1-hydroxy-3,4-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl]-2-methylpropan-1-one?

actinium;1-[2-[1-(1-dimethylsilyloxy-2,2,4,5-tetramethylcyclohex-3-en-1-yl)propan-2-yl]-1-hydroxy-3,4-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl]-2-methylpropan-1-one has a molecular weight of 705.79 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;1-[2-[1-(1-dimethylsilyloxy-2,2,4,5-tetramethylcyclohex-3-en-1-yl)propan-2-yl]-1-hydroxy-3,4-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 162189579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).