4-[(1R)-1-[4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-2-methylbutan-2-ol

C45H88O6Si3 — CID 90725524

About 4-[(1R)-1-[4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-2-methylbutan-2-ol

4-[(1R)-1-[4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-2-methylbutan-2-ol (PubChem CID 90725524) has the molecular formula C45H88O6Si3 and a molecular weight of 809.45 g/mol. Its IUPAC name is 4-[(1R)-1-[4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[(1R)-1-[4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-2-methylbutan-2-ol
• PubChem CID: 90725524
• Molecular Formula: C45H88O6Si3
• Molecular Weight: 809.45 g/mol
• Exact Mass: 808.59
• IUPAC Name: 4-[(1R)-1-[4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-2-methylbutan-2-ol
• SMILES: C[C@@H](OCCC(C)(C)O)C1CCC2C(=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C(OCCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C3)CCCC21C
• InChI: InChI=1S/C45H88O6Si3/c1-33(47-28-27-44(11,12)46)36-24-25-37-35(21-20-26-45(36,37)13)23-22-34-31-38(50-53(16,17)42(5,6)7)40(39(32-34)51-54(18,19)43(8,9)10)48-29-30-49-52(14,15)41(2,3)4/h22-23,33,36-40,46H,20-21,24-32H2,1-19H3/b34-22-,35-23?/t33-,36?,37?,38-,39-,40?,45?/m1/s1
• InChIKey: GKVKFQGCRQAHFN-HYMBSBONSA-N
• XLogP: 12.60
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.45
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-2-methylbutan-2-ol?

The IUPAC name of 4-[(1R)-1-[4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-2-methylbutan-2-ol (CID 90725524) is 4-[(1R)-1-[4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-2-methylbutan-2-ol.

What is the SMILES notation for 4-[(1R)-1-[4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-2-methylbutan-2-ol?

The canonical SMILES for 4-[(1R)-1-[4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-2-methylbutan-2-ol is C[C@@H](OCCC(C)(C)O)C1CCC2C(=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C(OCCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C3)CCCC21C.

What is the InChIKey of 4-[(1R)-1-[4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-2-methylbutan-2-ol?

The InChIKey is GKVKFQGCRQAHFN-HYMBSBONSA-N. The full InChI is InChI=1S/C45H88O6Si3/c1-33(47-28-27-44(11,12)46)36-24-25-37-35(21-20-26-45(36,37)13)23-22-34-31-38(50-53(16,17)42(5,6)7)40(39(32-34)51-54(18,19)43(8,9)10)48-29-30-49-52(14,15)41(2,3)4/h22-23,33,36-40,46H,20-21,24-32H2,1-19H3/b34-22-,35-23?/t33-,36?,37?,38-,39-,40?,45?/m1/s1.

What are the key properties of 4-[(1R)-1-[4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-2-methylbutan-2-ol?

4-[(1R)-1-[4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-2-methylbutan-2-ol has a molecular weight of 809.45 g/mol, XLogP of 12.60, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 90725524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).