[(1R,2R,3Z)-3-[(4Z)-2-(benzenesulfonyl)-4-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane

C46H82O8SSi2 — CID 10033504

About [(1R,2R,3Z)-3-[(4Z)-2-(benzenesulfonyl)-4-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane

[(1R,2R,3Z)-3-[(4Z)-2-(benzenesulfonyl)-4-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane (PubChem CID 10033504) has the molecular formula C46H82O8SSi2 and a molecular weight of 851.39 g/mol. Its IUPAC name is [(1R,2R,3Z)-3-[(4Z)-2-(benzenesulfonyl)-4-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1R,2R,3Z)-3-[(4Z)-2-(benzenesulfonyl)-4-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane
• PubChem CID: 10033504
• Molecular Formula: C46H82O8SSi2
• Molecular Weight: 851.39 g/mol
• Exact Mass: 850.53
• IUPAC Name: [(1R,2R,3Z)-3-[(4Z)-2-(benzenesulfonyl)-4-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane
• SMILES: CCOC(C)O[C@@H]1/C(=C\C(C/C=C2/CCC[C@@](C)(CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)OCC)S(=O)(=O)c2ccccc2)CCC[C@]1(C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C46H82O8SSi2/c1-17-49-35(3)53-41-37(24-22-30-45(41,11)33-51-56(13,14)43(5,6)7)28-29-40(55(47,48)39-26-20-19-21-27-39)32-38-25-23-31-46(12,42(38)54-36(4)50-18-2)34-52-57(15,16)44(8,9)10/h19-21,26-28,32,35-36,40-42H,17-18,22-25,29-31,33-34H2,1-16H3/b37-28-,38-32-/t35?,36?,40?,41-,42+,45-,46+/m0/s1
• InChIKey: ANMMMUGHKIOOEO-UPMZRGTDSA-N
• XLogP: 12.03
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.39
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3Z)-3-[(4Z)-2-(benzenesulfonyl)-4-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1R,2R,3Z)-3-[(4Z)-2-(benzenesulfonyl)-4-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane (CID 10033504) is [(1R,2R,3Z)-3-[(4Z)-2-(benzenesulfonyl)-4-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1R,2R,3Z)-3-[(4Z)-2-(benzenesulfonyl)-4-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1R,2R,3Z)-3-[(4Z)-2-(benzenesulfonyl)-4-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane is CCOC(C)O[C@@H]1/C(=C\C(C/C=C2/CCC[C@@](C)(CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)OCC)S(=O)(=O)c2ccccc2)CCC[C@]1(C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1R,2R,3Z)-3-[(4Z)-2-(benzenesulfonyl)-4-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane?

The InChIKey is ANMMMUGHKIOOEO-UPMZRGTDSA-N. The full InChI is InChI=1S/C46H82O8SSi2/c1-17-49-35(3)53-41-37(24-22-30-45(41,11)33-51-56(13,14)43(5,6)7)28-29-40(55(47,48)39-26-20-19-21-27-39)32-38-25-23-31-46(12,42(38)54-36(4)50-18-2)34-52-57(15,16)44(8,9)10/h19-21,26-28,32,35-36,40-42H,17-18,22-25,29-31,33-34H2,1-16H3/b37-28-,38-32-/t35?,36?,40?,41-,42+,45-,46+/m0/s1.

What are the key properties of [(1R,2R,3Z)-3-[(4Z)-2-(benzenesulfonyl)-4-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane?

[(1R,2R,3Z)-3-[(4Z)-2-(benzenesulfonyl)-4-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 851.39 g/mol, XLogP of 12.03, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3Z)-3-[(4Z)-2-(benzenesulfonyl)-4-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10033504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).