[(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-yl]oxy-tert-butyl-dimethylsilane

C27H50O2Si2 — CID 10863533

About [(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-yl]oxy-tert-butyl-dimethylsilane

[(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10863533) has the molecular formula C27H50O2Si2 and a molecular weight of 462.87 g/mol. Its IUPAC name is [(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 10863533
• Molecular Formula: C27H50O2Si2
• Molecular Weight: 462.87 g/mol
• Exact Mass: 462.33
• IUPAC Name: [(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-yl]oxy-tert-butyl-dimethylsilane
• SMILES: C[C@H](CC#CC(C)(C)O[Si](C)(C)C(C)(C)C)C1=CC[C@H]2[C@@H](O[Si](C)(C)C)CCC[C@]12C
• InChI: InChI=1S/C27H50O2Si2/c1-21(15-13-19-26(5,6)29-31(11,12)25(2,3)4)22-17-18-23-24(28-30(8,9)10)16-14-20-27(22,23)7/h17,21,23-24H,14-16,18,20H2,1-12H3/t21-,23+,24+,27-/m1/s1
• InChIKey: PVWUUQSHDHJMED-VHENIMGFSA-N
• XLogP: 8.17
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.87
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
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 [(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-yl]oxy-tert-butyl-dimethylsilane (CID 10863533) is [(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-yl]oxy-tert-butyl-dimethylsilane is C[C@H](CC#CC(C)(C)O[Si](C)(C)C(C)(C)C)C1=CC[C@H]2[C@@H](O[Si](C)(C)C)CCC[C@]12C.

What is the InChIKey of [(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is PVWUUQSHDHJMED-VHENIMGFSA-N. The full InChI is InChI=1S/C27H50O2Si2/c1-21(15-13-19-26(5,6)29-31(11,12)25(2,3)4)22-17-18-23-24(28-30(8,9)10)16-14-20-27(22,23)7/h17,21,23-24H,14-16,18,20H2,1-12H3/t21-,23+,24+,27-/m1/s1.

What are the key properties of [(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-yl]oxy-tert-butyl-dimethylsilane?

[(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 462.87 g/mol, XLogP of 8.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10863533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).