[(5E)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentoxy]-tert-butyl-dimethylsilane

C40H76O3Si3 — CID 11664759

About [(5E)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentoxy]-tert-butyl-dimethylsilane

[(5E)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentoxy]-tert-butyl-dimethylsilane (PubChem CID 11664759) has the molecular formula C40H76O3Si3 and a molecular weight of 689.30 g/mol. Its IUPAC name is [(5E)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentoxy]-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(5E)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentoxy]-tert-butyl-dimethylsilane
• PubChem CID: 11664759
• Molecular Formula: C40H76O3Si3
• Molecular Weight: 689.30 g/mol
• Exact Mass: 688.51
• IUPAC Name: [(5E)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentoxy]-tert-butyl-dimethylsilane
• SMILES: CC#CC[C@H](C)[C@@H](/C=C/[C@@H]1[C@H]2C/C(=C/CCCCO[Si](C)(C)C(C)(C)C)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C40H76O3Si3/c1-18-19-23-31(2)36(42-45(14,15)39(6,7)8)26-25-34-35-29-32(24-21-20-22-27-41-44(12,13)38(3,4)5)28-33(35)30-37(34)43-46(16,17)40(9,10)11/h24-26,31,33-37H,20-23,27-30H2,1-17H3/b26-25+,32-24+/t31-,33-,34+,35-,36+,37+/m0/s1
• InChIKey: PEDGJVYHXWNEHC-FLUFTHPDSA-N
• XLogP: 12.54
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.30
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(5E)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentoxy]-tert-butyl-dimethylsilane?

The IUPAC name of [(5E)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentoxy]-tert-butyl-dimethylsilane (CID 11664759) is [(5E)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentoxy]-tert-butyl-dimethylsilane.

What is the SMILES notation for [(5E)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentoxy]-tert-butyl-dimethylsilane?

The canonical SMILES for [(5E)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentoxy]-tert-butyl-dimethylsilane is CC#CC[C@H](C)[C@@H](/C=C/[C@@H]1[C@H]2C/C(=C/CCCCO[Si](C)(C)C(C)(C)C)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(5E)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentoxy]-tert-butyl-dimethylsilane?

The InChIKey is PEDGJVYHXWNEHC-FLUFTHPDSA-N. The full InChI is InChI=1S/C40H76O3Si3/c1-18-19-23-31(2)36(42-45(14,15)39(6,7)8)26-25-34-35-29-32(24-21-20-22-27-41-44(12,13)38(3,4)5)28-33(35)30-37(34)43-46(16,17)40(9,10)11/h24-26,31,33-37H,20-23,27-30H2,1-17H3/b26-25+,32-24+/t31-,33-,34+,35-,36+,37+/m0/s1.

What are the key properties of [(5E)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentoxy]-tert-butyl-dimethylsilane?

[(5E)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentoxy]-tert-butyl-dimethylsilane has a molecular weight of 689.30 g/mol, XLogP of 12.54, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(5E)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 11664759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).