[(E,6S)-6-[(2S,3R,4S,4aS,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-propyloxolan-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]-1-[(3aS,5R,7aS)-5-[(2R)-2,3-dimethylbut-3-enyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate

C75H123IO13SSi3 — CID 160681299

About [(E,6S)-6-[(2S,3R,4S,4aS,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-propyloxolan-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]-1-[(3aS,5R,7aS)-5-[(2R)-2,3-dimethylbut-3-enyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate

[(E,6S)-6-[(2S,3R,4S,4aS,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-propyloxolan-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]-1-[(3aS,5R,7aS)-5-[(2R)-2,3-dimethylbut-3-enyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate (PubChem CID 160681299) has the molecular formula C75H123IO13SSi3 and a molecular weight of 1476.02 g/mol. Its IUPAC name is [(E,6S)-6-[(2S,3R,4S,4aS,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-propyloxolan-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]-1-[(3aS,5R,7aS)-5-[(2R)-2,3-dimethylbut-3-enyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate.

Molecular Properties

• Compound Name: [(E,6S)-6-[(2S,3R,4S,4aS,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-propyloxolan-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]-1-[(3aS,5R,7aS)-5-[(2R)-2,3-dimethylbut-3-enyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate
• PubChem CID: 160681299
• Molecular Formula: C75H123IO13SSi3
• Molecular Weight: 1476.02 g/mol
• Exact Mass: 1474.70
• IUPAC Name: [(E,6S)-6-[(2S,3R,4S,4aS,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-propyloxolan-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]-1-[(3aS,5R,7aS)-5-[(2R)-2,3-dimethylbut-3-enyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate
• SMILES: C=C(C)[C@H](C)C[C@H]1CC[C@@H]2OC(CCC(/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CCC(CC(=O)C([C@@H]5[C@@H](C)[C@@H](C[C@H](C)CC)O[C@H]5CCC)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/C75H123IO13SSi3/c1-23-31-60-65(52(7)63(84-60)44-50(5)24-2)70(90(79,80)58-34-29-26-30-35-58)59(77)46-55-39-41-61-66(82-55)68(88-92(19,20)73(11,12)13)69(89-93(21,22)74(14,15)16)67(85-61)62(87-91(17,18)72(8,9)10)42-38-54(83-71(78)53-32-27-25-28-33-53)36-37-57-47-75(48-76)64(81-57)43-40-56(86-75)45-51(6)49(3)4/h25-30,32-35,38,42,50-52,54-57,60-70H,3,23-24,31,36-37,39-41,43-48H2,1-2,4-22H3/b42-38+/t50-,51-,52+,54?,55?,56-,57?,60+,61+,62+,63-,64+,65-,66+,67+,68+,69-,70?,75-/m1/s1
• InChIKey: GNRKYLQBCUYYDI-YXBJEBDXSA-N
• XLogP: 18.20
• TPSA: 151.35 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1476.02
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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)-6-[(2S,3R,4S,4aS,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-propyloxolan-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]-1-[(3aS,5R,7aS)-5-[(2R)-2,3-dimethylbut-3-enyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate?

The IUPAC name of [(E,6S)-6-[(2S,3R,4S,4aS,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-propyloxolan-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]-1-[(3aS,5R,7aS)-5-[(2R)-2,3-dimethylbut-3-enyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate (CID 160681299) is [(E,6S)-6-[(2S,3R,4S,4aS,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-propyloxolan-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]-1-[(3aS,5R,7aS)-5-[(2R)-2,3-dimethylbut-3-enyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[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)-6-[(2S,3R,4S,4aS,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-propyloxolan-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]-1-[(3aS,5R,7aS)-5-[(2R)-2,3-dimethylbut-3-enyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate?

The canonical SMILES for [(E,6S)-6-[(2S,3R,4S,4aS,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-propyloxolan-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]-1-[(3aS,5R,7aS)-5-[(2R)-2,3-dimethylbut-3-enyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate is C=C(C)[C@H](C)C[C@H]1CC[C@@H]2OC(CCC(/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CCC(CC(=O)C([C@@H]5[C@@H](C)[C@@H](C[C@H](C)CC)O[C@H]5CCC)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)-6-[(2S,3R,4S,4aS,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-propyloxolan-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]-1-[(3aS,5R,7aS)-5-[(2R)-2,3-dimethylbut-3-enyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate?

The InChIKey is GNRKYLQBCUYYDI-YXBJEBDXSA-N. The full InChI is InChI=1S/C75H123IO13SSi3/c1-23-31-60-65(52(7)63(84-60)44-50(5)24-2)70(90(79,80)58-34-29-26-30-35-58)59(77)46-55-39-41-61-66(82-55)68(88-92(19,20)73(11,12)13)69(89-93(21,22)74(14,15)16)67(85-61)62(87-91(17,18)72(8,9)10)42-38-54(83-71(78)53-32-27-25-28-33-53)36-37-57-47-75(48-76)64(81-57)43-40-56(86-75)45-51(6)49(3)4/h25-30,32-35,38,42,50-52,54-57,60-70H,3,23-24,31,36-37,39-41,43-48H2,1-2,4-22H3/b42-38+/t50-,51-,52+,54?,55?,56-,57?,60+,61+,62+,63-,64+,65-,66+,67+,68+,69-,70?,75-/m1/s1.

What are the key properties of [(E,6S)-6-[(2S,3R,4S,4aS,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-propyloxolan-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]-1-[(3aS,5R,7aS)-5-[(2R)-2,3-dimethylbut-3-enyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate?

[(E,6S)-6-[(2S,3R,4S,4aS,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-propyloxolan-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]-1-[(3aS,5R,7aS)-5-[(2R)-2,3-dimethylbut-3-enyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate has a molecular weight of 1476.02 g/mol, XLogP of 18.20, 29 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,6S)-6-[(2S,3R,4S,4aS,8aS)-6-[3-(benzenesulfonyl)-3-[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-propyloxolan-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]-1-[(3aS,5R,7aS)-5-[(2R)-2,3-dimethylbut-3-enyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl] benzoate is sourced from PubChem (CID 160681299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).