6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol

C24H42O2Si — CID 140598316

About 6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol

6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol (PubChem CID 140598316) has the molecular formula C24H42O2Si and a molecular weight of 390.68 g/mol. Its IUPAC name is 6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol.

Molecular Properties

• Compound Name: 6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol
• PubChem CID: 140598316
• Molecular Formula: C24H42O2Si
• Molecular Weight: 390.68 g/mol
• Exact Mass: 390.30
• IUPAC Name: 6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol
• SMILES: CC[Si](CC)(CC)OC1CCC[C@]2(C)C(C(C)CC#CC(C)(C)O)=CCC12
• InChI: InChI=1S/C24H42O2Si/c1-8-27(9-2,10-3)26-22-14-12-18-24(7)20(15-16-21(22)24)19(4)13-11-17-23(5,6)25/h15,19,21-22,25H,8-10,12-14,16,18H2,1-7H3/t19?,21?,22?,24-/m1/s1
• InChIKey: MUPYHPWNFFQPJR-RLFWQDJZSA-N
• XLogP: 6.31
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.68
LogP ≤ 5	6.31
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-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol?

The IUPAC name of 6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol (CID 140598316) is 6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol.

What is the SMILES notation for 6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol?

The canonical SMILES for 6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol is CC[Si](CC)(CC)OC1CCC[C@]2(C)C(C(C)CC#CC(C)(C)O)=CCC12.

What is the InChIKey of 6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol?

The InChIKey is MUPYHPWNFFQPJR-RLFWQDJZSA-N. The full InChI is InChI=1S/C24H42O2Si/c1-8-27(9-2,10-3)26-22-14-12-18-24(7)20(15-16-21(22)24)19(4)13-11-17-23(5,6)25/h15,19,21-22,25H,8-10,12-14,16,18H2,1-7H3/t19?,21?,22?,24-/m1/s1.

What are the key properties of 6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol?

6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol has a molecular weight of 390.68 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol is sourced from PubChem (CID 140598316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).