(E,6S)-1-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one

C97H156O13Si6 — CID 140867308

IUPAC(E,6S)-1-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one
SMILESC=CCC[C@@H]1O[C@H]([C@H](/C=C/C(=O)CC[C@H]2CC(=C)[C@H](CC[C@H]3C[C@@H](C)C(=C)[C@@H](C[C@@H]4O[C@H]5C[C@@H](O[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)[C@@H](CCO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)O[C@H]5[C@H](C)[C@H]4O)O3)O2)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C97H156O13Si6/c1-32-33-54-80-89(108-112(26,27)93(9,10)11)91(110-114(30,31)95(15,16)17)90(109-113(28,29)94(12,13)14)88(105-80)81(106-111(24,25)92(6,7)8)59-56-71(98)55-57-72-64-68(3)78(101-72)60-58-73-63-67(2)69(4)82(102-73)65-84-86(99)70(5)87-85(103-84)66-83(107-116(97(21,22)23,76-50-42-36-43-51-76)77-52-44-37-45-53-77)79(104-87)61-62-100-115(96(18,19)20,74-46-38-34-39-47-74)75-48-40-35-41-49-75/h32,34-53,56,59,67,70,72-73,78-91,99H,1,3-4,33,54-55,57-58,60-66H2,2,5-31H3/b59-56+/t67-,70-,72+,73+,78+,79-,80+,81+,82-,83-,84+,85+,86-,87+,88-,89+,90-,91+/m1/s1
InChIKeyOJIRSJLFDFKVKX-RJMNJQIUSA-N
MW1698.82 g/mol
LogP21.25
Rot. Bonds32

About (E,6S)-1-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one

(E,6S)-1-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one (PubChem CID 140867308) has the molecular formula C97H156O13Si6 and a molecular weight of 1698.82 g/mol. Its IUPAC name is (E,6S)-1-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one.

Molecular Properties

Compound Name(E,6S)-1-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one
PubChem CID140867308
Molecular FormulaC97H156O13Si6
Molecular Weight1698.82 g/mol
Exact Mass1697.02
IUPAC Name(E,6S)-1-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one
SMILESC=CCC[C@@H]1O[C@H]([C@H](/C=C/C(=O)CC[C@H]2CC(=C)[C@H](CC[C@H]3C[C@@H](C)C(=C)[C@@H](C[C@@H]4O[C@H]5C[C@@H](O[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)[C@@H](CCO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)O[C@H]5[C@H](C)[C@H]4O)O3)O2)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C97H156O13Si6/c1-32-33-54-80-89(108-112(26,27)93(9,10)11)91(110-114(30,31)95(15,16)17)90(109-113(28,29)94(12,13)14)88(105-80)81(106-111(24,25)92(6,7)8)59-56-71(98)55-57-72-64-68(3)78(101-72)60-58-73-63-67(2)69(4)82(102-73)65-84-86(99)70(5)87-85(103-84)66-83(107-116(97(21,22)23,76-50-42-36-43-51-76)77-52-44-37-45-53-77)79(104-87)61-62-100-115(96(18,19)20,74-46-38-34-39-47-74)75-48-40-35-41-49-75/h32,34-53,56,59,67,70,72-73,78-91,99H,1,3-4,33,54-55,57-58,60-66H2,2,5-31H3/b59-56+/t67-,70-,72+,73+,78+,79-,80+,81+,82-,83-,84+,85+,86-,87+,88-,89+,90-,91+/m1/s1
InChIKeyOJIRSJLFDFKVKX-RJMNJQIUSA-N
XLogP21.25
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001698.82
LogP ≤ 521.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,6S)-1-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,6S)-1-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one?
The IUPAC name of (E,6S)-1-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one (CID 140867308) is (E,6S)-1-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one.
What is the SMILES notation for (E,6S)-1-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one?
The canonical SMILES for (E,6S)-1-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one is C=CCC[C@@H]1O[C@H]([C@H](/C=C/C(=O)CC[C@H]2CC(=C)[C@H](CC[C@H]3C[C@@H](C)C(=C)[C@@H](C[C@@H]4O[C@H]5C[C@@H](O[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)[C@@H](CCO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)O[C@H]5[C@H](C)[C@H]4O)O3)O2)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,6S)-1-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one?
The InChIKey is OJIRSJLFDFKVKX-RJMNJQIUSA-N. The full InChI is InChI=1S/C97H156O13Si6/c1-32-33-54-80-89(108-112(26,27)93(9,10)11)91(110-114(30,31)95(15,16)17)90(109-113(28,29)94(12,13)14)88(105-80)81(106-111(24,25)92(6,7)8)59-56-71(98)55-57-72-64-68(3)78(101-72)60-58-73-63-67(2)69(4)82(102-73)65-84-86(99)70(5)87-85(103-84)66-83(107-116(97(21,22)23,76-50-42-36-43-51-76)77-52-44-37-45-53-77)79(104-87)61-62-100-115(96(18,19)20,74-46-38-34-39-47-74)75-48-40-35-41-49-75/h32,34-53,56,59,67,70,72-73,78-91,99H,1,3-4,33,54-55,57-58,60-66H2,2,5-31H3/b59-56+/t67-,70-,72+,73+,78+,79-,80+,81+,82-,83-,84+,85+,86-,87+,88-,89+,90-,91+/m1/s1.
What are the key properties of (E,6S)-1-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one?
(E,6S)-1-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one has a molecular weight of 1698.82 g/mol, XLogP of 21.25, 32 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-1-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one is sourced from PubChem (CID 140867308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).