[(1S,5R)-3-[2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane

C36H59FO2Si2 — CID 54383462

About [(1S,5R)-3-[2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane

[(1S,5R)-3-[2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane (PubChem CID 54383462) has the molecular formula C36H59FO2Si2 and a molecular weight of 599.04 g/mol. Its IUPAC name is [(1S,5R)-3-[2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S,5R)-3-[2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 54383462
• Molecular Formula: C36H59FO2Si2
• Molecular Weight: 599.04 g/mol
• Exact Mass: 598.40
• IUPAC Name: [(1S,5R)-3-[2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)CC#CC(C)(C)O[Si](C)(C)C)=CC[C@@H]23)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1F
• InChI: InChI=1S/C36H59FO2Si2/c1-26(16-14-22-35(6,7)39-40(9,10)11)31-20-21-32-28(17-15-23-36(31,32)8)18-19-29-24-30(25-33(37)27(29)2)38-41(12,13)34(3,4)5/h18-20,26,30,32-33H,2,15-17,21,23-25H2,1,3-13H3/t26-,30+,32+,33-,36-/m1/s1
• InChIKey: VBORGUJUYMZJGH-INXTZGEFSA-N
• XLogP: 10.71
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.04
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
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 [(1S,5R)-3-[2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1S,5R)-3-[2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane (CID 54383462) is [(1S,5R)-3-[2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1S,5R)-3-[2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1S,5R)-3-[2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane is C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)CC#CC(C)(C)O[Si](C)(C)C)=CC[C@@H]23)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1F.

What is the InChIKey of [(1S,5R)-3-[2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?

The InChIKey is VBORGUJUYMZJGH-INXTZGEFSA-N. The full InChI is InChI=1S/C36H59FO2Si2/c1-26(16-14-22-35(6,7)39-40(9,10)11)31-20-21-32-28(17-15-23-36(31,32)8)18-19-29-24-30(25-33(37)27(29)2)38-41(12,13)34(3,4)5/h18-20,26,30,32-33H,2,15-17,21,23-25H2,1,3-13H3/t26-,30+,32+,33-,36-/m1/s1.

What are the key properties of [(1S,5R)-3-[2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?

[(1S,5R)-3-[2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 599.04 g/mol, XLogP of 10.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-3-[2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 54383462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).