[(E,6S)-6-[(2S,3R,4S,4aS,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2S,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

C56H97IO9Si3 — CID 159251392

IUPAC[(E,6S)-6-[(2S,3R,4S,4aS,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2S,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
SMILESC=C(C)[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](CCC)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
InChIInChI=1S/C56H97IO9Si3/c1-20-24-41-29-32-45-48(60-41)50(65-68(16,17)54(8,9)10)51(66-69(18,19)55(11,12)13)49(62-45)46(64-67(14,15)53(5,6)7)33-30-42(61-52(58)40-25-22-21-23-26-40)27-28-44-36-56(37-57)47(59-44)34-31-43(63-56)35-39(4)38(2)3/h21-23,25-26,30,33,39,41-51H,2,20,24,27-29,31-32,34-37H2,1,3-19H3/b33-30+/t39-,41+,42?,43-,44+,45+,46+,47+,48+,49+,50+,51-,56-/m1/s1
InChIKeyHTMGWOXUHWHMNB-BQPMEYQKSA-N
MW1125.54 g/mol
LogP14.95
Rot. Bonds20

About [(E,6S)-6-[(2S,3R,4S,4aS,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2S,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,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2S,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 159251392) has the molecular formula C56H97IO9Si3 and a molecular weight of 1125.54 g/mol. Its IUPAC name is [(E,6S)-6-[(2S,3R,4S,4aS,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2S,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,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2S,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 CID159251392
Molecular FormulaC56H97IO9Si3
Molecular Weight1125.54 g/mol
Exact Mass1124.55
IUPAC Name[(E,6S)-6-[(2S,3R,4S,4aS,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2S,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
SMILESC=C(C)[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](CCC)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
InChIInChI=1S/C56H97IO9Si3/c1-20-24-41-29-32-45-48(60-41)50(65-68(16,17)54(8,9)10)51(66-69(18,19)55(11,12)13)49(62-45)46(64-67(14,15)53(5,6)7)33-30-42(61-52(58)40-25-22-21-23-26-40)27-28-44-36-56(37-57)47(59-44)34-31-43(63-56)35-39(4)38(2)3/h21-23,25-26,30,33,39,41-51H,2,20,24,27-29,31-32,34-37H2,1,3-19H3/b33-30+/t39-,41+,42?,43-,44+,45+,46+,47+,48+,49+,50+,51-,56-/m1/s1
InChIKeyHTMGWOXUHWHMNB-BQPMEYQKSA-N
XLogP14.95
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.54
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze [(E,6S)-6-[(2S,3R,4S,4aS,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2S,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,6S)-6-[(2S,3R,4S,4aS,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2S,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,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2S,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 159251392) is [(E,6S)-6-[(2S,3R,4S,4aS,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2S,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,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2S,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,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2S,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]2O[C@@H](CCC(/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CC[C@H](CCC)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,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2S,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 HTMGWOXUHWHMNB-BQPMEYQKSA-N. The full InChI is InChI=1S/C56H97IO9Si3/c1-20-24-41-29-32-45-48(60-41)50(65-68(16,17)54(8,9)10)51(66-69(18,19)55(11,12)13)49(62-45)46(64-67(14,15)53(5,6)7)33-30-42(61-52(58)40-25-22-21-23-26-40)27-28-44-36-56(37-57)47(59-44)34-31-43(63-56)35-39(4)38(2)3/h21-23,25-26,30,33,39,41-51H,2,20,24,27-29,31-32,34-37H2,1,3-19H3/b33-30+/t39-,41+,42?,43-,44+,45+,46+,47+,48+,49+,50+,51-,56-/m1/s1.
What are the key properties of [(E,6S)-6-[(2S,3R,4S,4aS,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2S,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,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2S,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 1125.54 g/mol, XLogP of 14.95, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6S)-6-[(2S,3R,4S,4aS,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2S,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 159251392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).