[(E,6S)-1-[(2S,3aS,5R,7aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[(2S,3R,4S,4aS,6R,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-(2-triethylsilyloxyethyl)oxolan-3-yl]-2-oxopropyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate

C90H156F3IO20S2Si6 — CID 131749895

About [(E,6S)-1-[(2S,3aS,5R,7aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[(2S,3R,4S,4aS,6R,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-(2-triethylsilyloxyethyl)oxolan-3-yl]-2-oxopropyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate

[(E,6S)-1-[(2S,3aS,5R,7aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[(2S,3R,4S,4aS,6R,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-(2-triethylsilyloxyethyl)oxolan-3-yl]-2-oxopropyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate (PubChem CID 131749895) has the molecular formula C90H156F3IO20S2Si6 and a molecular weight of 1974.77 g/mol. Its IUPAC name is [(E,6S)-1-[(2S,3aS,5R,7aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[(2S,3R,4S,4aS,6R,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-(2-triethylsilyloxyethyl)oxolan-3-yl]-2-oxopropyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate.

Molecular Properties

• Compound Name: [(E,6S)-1-[(2S,3aS,5R,7aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[(2S,3R,4S,4aS,6R,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-(2-triethylsilyloxyethyl)oxolan-3-yl]-2-oxopropyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate
• PubChem CID: 131749895
• Molecular Formula: C90H156F3IO20S2Si6
• Molecular Weight: 1974.77 g/mol
• Exact Mass: 1972.82
• IUPAC Name: [(E,6S)-1-[(2S,3aS,5R,7aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[(2S,3R,4S,4aS,6R,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-(2-triethylsilyloxyethyl)oxolan-3-yl]-2-oxopropyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate
• SMILES: C=C(OS(=O)(=O)C(F)(F)F)[C@H](C)C[C@H]1CC[C@@H]2O[C@@H](CCC(/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CC[C@H](CC(=O)C([C@@H]5[C@@H](OC)[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]5CCO[Si](CC)(CC)CC)S(=O)(=O)c5ccccc5)O[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)OC(=O)c3ccccc3)C[C@]2(CI)O1
• InChI: InChI=1S/C90H156F3IO20S2Si6/c1-32-122(33-2,34-3)102-54-53-71-76(77(101-21)74(107-71)57-68(111-118(24,25)85(9,10)11)59-103-117(22,23)84(6,7)8)82(115(97,98)69-43-39-36-40-44-69)70(95)56-65-48-50-72-78(105-65)80(113-120(28,29)87(15,16)17)81(114-121(30,31)88(18,19)20)79(108-72)73(112-119(26,27)86(12,13)14)51-47-64(106-83(96)63-41-37-35-38-42-63)45-46-67-58-89(60-94)75(104-67)52-49-66(109-89)55-61(4)62(5)110-116(99,100)90(91,92)93/h35-44,47,51,61,64-68,71-82H,5,32-34,45-46,48-50,52-60H2,1-4,6-31H3/b51-47+/t61-,64?,65-,66-,67+,68+,71+,72+,73+,74-,75+,76+,77+,78+,79+,80+,81-,82?,89-/m1/s1
• InChIKey: ZMWMUMPOCBXOLL-CFPNAIDUSA-N
• XLogP: 22.37
• TPSA: 231.64 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 41
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1974.77
LogP ≤ 5	22.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,6S)-1-[(2S,3aS,5R,7aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[(2S,3R,4S,4aS,6R,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-(2-triethylsilyloxyethyl)oxolan-3-yl]-2-oxopropyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate?

The IUPAC name of [(E,6S)-1-[(2S,3aS,5R,7aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[(2S,3R,4S,4aS,6R,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-(2-triethylsilyloxyethyl)oxolan-3-yl]-2-oxopropyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate (CID 131749895) is [(E,6S)-1-[(2S,3aS,5R,7aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[(2S,3R,4S,4aS,6R,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-(2-triethylsilyloxyethyl)oxolan-3-yl]-2-oxopropyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate.

What is the SMILES notation for [(E,6S)-1-[(2S,3aS,5R,7aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[(2S,3R,4S,4aS,6R,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-(2-triethylsilyloxyethyl)oxolan-3-yl]-2-oxopropyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate?

The canonical SMILES for [(E,6S)-1-[(2S,3aS,5R,7aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[(2S,3R,4S,4aS,6R,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-(2-triethylsilyloxyethyl)oxolan-3-yl]-2-oxopropyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate is C=C(OS(=O)(=O)C(F)(F)F)[C@H](C)C[C@H]1CC[C@@H]2O[C@@H](CCC(/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CC[C@H](CC(=O)C([C@@H]5[C@@H](OC)[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]5CCO[Si](CC)(CC)CC)S(=O)(=O)c5ccccc5)O[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)OC(=O)c3ccccc3)C[C@]2(CI)O1.

What is the InChIKey of [(E,6S)-1-[(2S,3aS,5R,7aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[(2S,3R,4S,4aS,6R,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-(2-triethylsilyloxyethyl)oxolan-3-yl]-2-oxopropyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate?

The InChIKey is ZMWMUMPOCBXOLL-CFPNAIDUSA-N. The full InChI is InChI=1S/C90H156F3IO20S2Si6/c1-32-122(33-2,34-3)102-54-53-71-76(77(101-21)74(107-71)57-68(111-118(24,25)85(9,10)11)59-103-117(22,23)84(6,7)8)82(115(97,98)69-43-39-36-40-44-69)70(95)56-65-48-50-72-78(105-65)80(113-120(28,29)87(15,16)17)81(114-121(30,31)88(18,19)20)79(108-72)73(112-119(26,27)86(12,13)14)51-47-64(106-83(96)63-41-37-35-38-42-63)45-46-67-58-89(60-94)75(104-67)52-49-66(109-89)55-61(4)62(5)110-116(99,100)90(91,92)93/h35-44,47,51,61,64-68,71-82H,5,32-34,45-46,48-50,52-60H2,1-4,6-31H3/b51-47+/t61-,64?,65-,66-,67+,68+,71+,72+,73+,74-,75+,76+,77+,78+,79+,80+,81-,82?,89-/m1/s1.

What are the key properties of [(E,6S)-1-[(2S,3aS,5R,7aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[(2S,3R,4S,4aS,6R,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-(2-triethylsilyloxyethyl)oxolan-3-yl]-2-oxopropyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate?

[(E,6S)-1-[(2S,3aS,5R,7aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[(2S,3R,4S,4aS,6R,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-(2-triethylsilyloxyethyl)oxolan-3-yl]-2-oxopropyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate has a molecular weight of 1974.77 g/mol, XLogP of 22.37, 41 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,6S)-1-[(2S,3aS,5R,7aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[(2S,3R,4S,4aS,6R,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-(2-triethylsilyloxyethyl)oxolan-3-yl]-2-oxopropyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate is sourced from PubChem (CID 131749895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).