actinium;(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

C18H30AcO2Si — CID 59976726

About actinium;(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

actinium;(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 59976726) has the molecular formula C18H30AcO2Si and a molecular weight of 533.52 g/mol. Its IUPAC name is actinium;(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

• Compound Name: actinium;(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
• PubChem CID: 59976726
• Molecular Formula: C18H30AcO2Si
• Molecular Weight: 533.52 g/mol
• Exact Mass: 533.23
• IUPAC Name: actinium;(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
• SMILES: C[C@H](C1=CCC2C(O)CCC[C@]12C)C(O)C#C[Si](C)(C)C.[Ac]
• InChI: InChI=1S/C18H30O2Si.Ac/c1-13(16(19)10-12-21(3,4)5)14-8-9-15-17(20)7-6-11-18(14,15)2;/h8,13,15-17,19-20H,6-7,9,11H2,1-5H3;/t13-,15?,16?,17?,18-;/m1./s1
• InChIKey: GGGGJBIAQCQAKZ-FANQBNGOSA-N
• XLogP: 3.36
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.52
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?

The IUPAC name of actinium;(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 59976726) is actinium;(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.

What is the SMILES notation for actinium;(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?

The canonical SMILES for actinium;(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is C[C@H](C1=CCC2C(O)CCC[C@]12C)C(O)C#C[Si](C)(C)C.[Ac].

What is the InChIKey of actinium;(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?

The InChIKey is GGGGJBIAQCQAKZ-FANQBNGOSA-N. The full InChI is InChI=1S/C18H30O2Si.Ac/c1-13(16(19)10-12-21(3,4)5)14-8-9-15-17(20)7-6-11-18(14,15)2;/h8,13,15-17,19-20H,6-7,9,11H2,1-5H3;/t13-,15?,16?,17?,18-;/m1./s1.

What are the key properties of actinium;(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?

actinium;(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 533.52 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 59976726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).