[(1S,2Z,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[benzenesulfonyl(fluoro)methylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-tert-butyl-diphenylsilane

C67H87FO6SSi2 — CID 177444093

IUPAC[(1S,2Z,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[benzenesulfonyl(fluoro)methylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-tert-butyl-diphenylsilane
SMILESCOCOC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)\C3=C(\F)S(=O)(=O)c3ccccc3)CCC[C@]12C
InChIInChI=1S/C67H87FO6SSi2/c1-50(29-27-45-66(8,9)72-49-71-11)59-43-44-60-51(30-28-46-67(59,60)10)41-42-52-47-53(73-76(64(2,3)4,55-33-19-13-20-34-55)56-35-21-14-22-36-56)48-61(62(52)63(68)75(69,70)54-31-17-12-18-32-54)74-77(65(5,6)7,57-37-23-15-24-38-57)58-39-25-16-26-40-58/h12-26,31-42,50,53,59-61H,27-30,43-49H2,1-11H3/b51-41+,52-42+,63-62-/t50-,53-,59-,60+,61+,67-/m1/s1
InChIKeyZFOOKMLXCDTLNX-LTFYXTPCSA-N
MW1095.66 g/mol
LogP14.60
Rot. Bonds19

About [(1S,2Z,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[benzenesulfonyl(fluoro)methylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-tert-butyl-diphenylsilane

[(1S,2Z,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[benzenesulfonyl(fluoro)methylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-tert-butyl-diphenylsilane (PubChem CID 177444093) has the molecular formula C67H87FO6SSi2 and a molecular weight of 1095.66 g/mol. Its IUPAC name is [(1S,2Z,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[benzenesulfonyl(fluoro)methylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(1S,2Z,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[benzenesulfonyl(fluoro)methylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-tert-butyl-diphenylsilane
PubChem CID177444093
Molecular FormulaC67H87FO6SSi2
Molecular Weight1095.66 g/mol
Exact Mass1094.57
IUPAC Name[(1S,2Z,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[benzenesulfonyl(fluoro)methylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-tert-butyl-diphenylsilane
SMILESCOCOC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)\C3=C(\F)S(=O)(=O)c3ccccc3)CCC[C@]12C
InChIInChI=1S/C67H87FO6SSi2/c1-50(29-27-45-66(8,9)72-49-71-11)59-43-44-60-51(30-28-46-67(59,60)10)41-42-52-47-53(73-76(64(2,3)4,55-33-19-13-20-34-55)56-35-21-14-22-36-56)48-61(62(52)63(68)75(69,70)54-31-17-12-18-32-54)74-77(65(5,6)7,57-37-23-15-24-38-57)58-39-25-16-26-40-58/h12-26,31-42,50,53,59-61H,27-30,43-49H2,1-11H3/b51-41+,52-42+,63-62-/t50-,53-,59-,60+,61+,67-/m1/s1
InChIKeyZFOOKMLXCDTLNX-LTFYXTPCSA-N
XLogP14.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.66
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2Z,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[benzenesulfonyl(fluoro)methylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-tert-butyl-diphenylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2Z,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[benzenesulfonyl(fluoro)methylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-tert-butyl-diphenylsilane?
The IUPAC name of [(1S,2Z,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[benzenesulfonyl(fluoro)methylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-tert-butyl-diphenylsilane (CID 177444093) is [(1S,2Z,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[benzenesulfonyl(fluoro)methylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(1S,2Z,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[benzenesulfonyl(fluoro)methylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(1S,2Z,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[benzenesulfonyl(fluoro)methylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-tert-butyl-diphenylsilane is COCOC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)\C3=C(\F)S(=O)(=O)c3ccccc3)CCC[C@]12C.
What is the InChIKey of [(1S,2Z,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[benzenesulfonyl(fluoro)methylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-tert-butyl-diphenylsilane?
The InChIKey is ZFOOKMLXCDTLNX-LTFYXTPCSA-N. The full InChI is InChI=1S/C67H87FO6SSi2/c1-50(29-27-45-66(8,9)72-49-71-11)59-43-44-60-51(30-28-46-67(59,60)10)41-42-52-47-53(73-76(64(2,3)4,55-33-19-13-20-34-55)56-35-21-14-22-36-56)48-61(62(52)63(68)75(69,70)54-31-17-12-18-32-54)74-77(65(5,6)7,57-37-23-15-24-38-57)58-39-25-16-26-40-58/h12-26,31-42,50,53,59-61H,27-30,43-49H2,1-11H3/b51-41+,52-42+,63-62-/t50-,53-,59-,60+,61+,67-/m1/s1.
What are the key properties of [(1S,2Z,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[benzenesulfonyl(fluoro)methylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-tert-butyl-diphenylsilane?
[(1S,2Z,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[benzenesulfonyl(fluoro)methylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-tert-butyl-diphenylsilane has a molecular weight of 1095.66 g/mol, XLogP of 14.60, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2Z,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[benzenesulfonyl(fluoro)methylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 177444093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).