[(1R,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane

C46H84O3Si3 — CID 89461059

About [(1R,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane

[(1R,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 89461059) has the molecular formula C46H84O3Si3 and a molecular weight of 769.43 g/mol. Its IUPAC name is [(1R,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1R,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 89461059
• Molecular Formula: C46H84O3Si3
• Molecular Weight: 769.43 g/mol
• Exact Mass: 768.57
• IUPAC Name: [(1R,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
• SMILES: C=C1[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C(C#CC2=CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)(C)O[Si](CC)(CC)CC)CC[C@@H]23)C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C46H84O3Si3/c1-20-52(21-2,22-3)49-45(13,14)31-23-25-34(4)39-29-30-40-37(26-24-32-46(39,40)15)27-28-38-33-41(47-50(16,17)43(7,8)9)36(6)42(35(38)5)48-51(18,19)44(10,11)12/h26,34,39-42H,6,20-25,29-33H2,1-5,7-19H3/t34-,39+,40-,41+,42+,46+/m0/s1
• InChIKey: CUWSOIKIXYKIHK-NMGDUHCLSA-N
• XLogP: 14.41
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.43
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [(1R,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1R,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane (CID 89461059) is [(1R,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1R,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1R,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane is C=C1[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C(C#CC2=CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)(C)O[Si](CC)(CC)CC)CC[C@@H]23)C[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1R,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is CUWSOIKIXYKIHK-NMGDUHCLSA-N. The full InChI is InChI=1S/C46H84O3Si3/c1-20-52(21-2,22-3)49-45(13,14)31-23-25-34(4)39-29-30-40-37(26-24-32-46(39,40)15)27-28-38-33-41(47-50(16,17)43(7,8)9)36(6)42(35(38)5)48-51(18,19)44(10,11)12/h26,34,39-42H,6,20-25,29-33H2,1-5,7-19H3/t34-,39+,40-,41+,42+,46+/m0/s1.

What are the key properties of [(1R,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?

[(1R,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 769.43 g/mol, XLogP of 14.41, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 89461059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).