[(1R,5R)-3-[2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane

C39H76O3Si3 — CID 91503812

About [(1R,5R)-3-[2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane

[(1R,5R)-3-[2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane (PubChem CID 91503812) has the molecular formula C39H76O3Si3 and a molecular weight of 677.29 g/mol. Its IUPAC name is [(1R,5R)-3-[2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1R,5R)-3-[2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 91503812
• Molecular Formula: C39H76O3Si3
• Molecular Weight: 677.29 g/mol
• Exact Mass: 676.51
• IUPAC Name: [(1R,5R)-3-[2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane
• SMILES: CC[Si](CC)(CC)OC[C@@H](C)C1CCC2C(=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3)CCC[C@@]21C
• InChI: InChI=1S/C39H76O3Si3/c1-16-45(17-2,18-3)40-29-30(4)35-23-24-36-32(20-19-25-39(35,36)11)22-21-31-26-33(41-43(12,13)37(5,6)7)28-34(27-31)42-44(14,15)38(8,9)10/h21-22,30,33-36H,16-20,23-29H2,1-15H3/t30-,33-,34-,35?,36?,39-/m1/s1
• InChIKey: BUAQPYFUXRIEFI-DKLSDAGISA-N
• XLogP: 12.68
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.29
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-3-[2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1R,5R)-3-[2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane (CID 91503812) is [(1R,5R)-3-[2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1R,5R)-3-[2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1R,5R)-3-[2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane is CC[Si](CC)(CC)OC[C@@H](C)C1CCC2C(=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3)CCC[C@@]21C.

What is the InChIKey of [(1R,5R)-3-[2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane?

The InChIKey is BUAQPYFUXRIEFI-DKLSDAGISA-N. The full InChI is InChI=1S/C39H76O3Si3/c1-16-45(17-2,18-3)40-29-30(4)35-23-24-36-32(20-19-25-39(35,36)11)22-21-31-26-33(41-43(12,13)37(5,6)7)28-34(27-31)42-44(14,15)38(8,9)10/h21-22,30,33-36H,16-20,23-29H2,1-15H3/t30-,33-,34-,35?,36?,39-/m1/s1.

What are the key properties of [(1R,5R)-3-[2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane?

[(1R,5R)-3-[2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 677.29 g/mol, XLogP of 12.68, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5R)-3-[2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 91503812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).