[(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane

C41H66FNO3SSi2 — CID 25038663

About [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane

[(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane (PubChem CID 25038663) has the molecular formula C41H66FNO3SSi2 and a molecular weight of 728.22 g/mol. Its IUPAC name is [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 25038663
• Molecular Formula: C41H66FNO3SSi2
• Molecular Weight: 728.22 g/mol
• Exact Mass: 727.43
• IUPAC Name: [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
• SMILES: [H]N=[S@](=O)(/C(F)=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3=C)CCC[C@]12C)c1ccccc1
• InChI: InChI=1S/C41H66FNO3SSi2/c1-29(26-38(42)47(43,44)34-19-15-14-16-20-34)35-23-24-36-31(18-17-25-41(35,36)9)21-22-32-27-33(45-48(10,11)39(3,4)5)28-37(30(32)2)46-49(12,13)40(6,7)8/h14-16,19-22,26,29,33,35-37,43H,2,17-18,23-25,27-28H2,1,3-13H3/b31-21+,32-22-,38-26+/t29-,33-,35-,36+,37+,41-,47-/m1/s1
• InChIKey: VPORMVFXLPPUNW-UYLXNIBESA-N
• XLogP: 12.74
• TPSA: 59.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.22
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane (CID 25038663) is [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane is [H]N=[S@](=O)(/C(F)=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3=C)CCC[C@]12C)c1ccccc1.

What is the InChIKey of [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?

The InChIKey is VPORMVFXLPPUNW-UYLXNIBESA-N. The full InChI is InChI=1S/C41H66FNO3SSi2/c1-29(26-38(42)47(43,44)34-19-15-14-16-20-34)35-23-24-36-31(18-17-25-41(35,36)9)21-22-32-27-33(45-48(10,11)39(3,4)5)28-37(30(32)2)46-49(12,13)40(6,7)8/h14-16,19-22,26,29,33,35-37,43H,2,17-18,23-25,27-28H2,1,3-13H3/b31-21+,32-22-,38-26+/t29-,33-,35-,36+,37+,41-,47-/m1/s1.

What are the key properties of [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?

[(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 728.22 g/mol, XLogP of 12.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 25038663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).