6-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol

C25H44O2Si — CID 67564262

About 6-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol

6-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol (PubChem CID 67564262) has the molecular formula C25H44O2Si and a molecular weight of 404.71 g/mol. Its IUPAC name is 6-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol.

Molecular Properties

• Compound Name: 6-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol
• PubChem CID: 67564262
• Molecular Formula: C25H44O2Si
• Molecular Weight: 404.71 g/mol
• Exact Mass: 404.31
• IUPAC Name: 6-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol
• SMILES: CC(CC#CC(C)(C)O)C1=CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
• InChI: InChI=1S/C25H44O2Si/c1-19(13-11-17-24(5,6)26)20-14-10-15-21-22(16-12-18-25(20,21)7)27-28(8,9)23(2,3)4/h14,19,21-22,26H,10,12-13,15-16,18H2,1-9H3/t19?,21-,22-,25+/m0/s1
• InChIKey: GKAFKOCZJLJWGA-AZVULHPWSA-N
• XLogP: 6.70
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.71
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
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 6-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol?

The IUPAC name of 6-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol (CID 67564262) is 6-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol.

What is the SMILES notation for 6-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol?

The canonical SMILES for 6-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol is CC(CC#CC(C)(C)O)C1=CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.

What is the InChIKey of 6-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol?

The InChIKey is GKAFKOCZJLJWGA-AZVULHPWSA-N. The full InChI is InChI=1S/C25H44O2Si/c1-19(13-11-17-24(5,6)26)20-14-10-15-21-22(16-12-18-25(20,21)7)27-28(8,9)23(2,3)4/h14,19,21-22,26H,10,12-13,15-16,18H2,1-9H3/t19?,21-,22-,25+/m0/s1.

What are the key properties of 6-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol?

6-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol has a molecular weight of 404.71 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol is sourced from PubChem (CID 67564262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).