1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2S,4S,6R)-6-[2-[(2S,5S)-5-[4-(4-methoxyphenyl)-4,4-diphenylbutyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one

C93H158O13Si6 — CID 177460461

IUPAC1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2S,4S,6R)-6-[2-[(2S,5S)-5-[4-(4-methoxyphenyl)-4,4-diphenylbutyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one
SMILESC=C1C[C@H](CCCC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)O[C@H]1CC[C@@H]1C[C@H](C)C(=C)[C@H](C[C@@H]2O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CC(=O)C[C@H]2CC[C@@H]3O[C@@H]([C@H](/C=C/[Si](C)(C)C)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]3O2)O1
InChIInChI=1S/C93H158O13Si6/c1-64-57-73(50-52-77-65(2)58-72(98-77)45-40-55-93(67-41-36-34-37-42-67,68-43-38-35-39-44-68)69-46-48-71(95-19)49-47-69)99-80(66(64)3)62-81-76(83(96-20)82(101-81)61-75(103-109(26,27)89(7,8)9)63-97-108(24,25)88(4,5)6)60-70(94)59-74-51-53-78-84(100-74)86(105-111(30,31)91(13,14)15)87(106-112(32,33)92(16,17)18)85(102-78)79(54-56-107(21,22)23)104-110(28,29)90(10,11)12/h34-39,41-44,46-49,54,56,64,72-87H,2-3,40,45,50-53,55,57-63H2,1,4-33H3/b56-54+/t64-,72-,73+,74+,75-,76-,77-,78-,79-,80-,81-,82+,83+,84-,85-,86-,87+/m0/s1
InChIKeyYPXDZUUPGWKUEB-CGTZTQDSSA-N
MW1652.79 g/mol
LogP23.90
Rot. Bonds34

About 1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2S,4S,6R)-6-[2-[(2S,5S)-5-[4-(4-methoxyphenyl)-4,4-diphenylbutyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one

1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2S,4S,6R)-6-[2-[(2S,5S)-5-[4-(4-methoxyphenyl)-4,4-diphenylbutyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one (PubChem CID 177460461) has the molecular formula C93H158O13Si6 and a molecular weight of 1652.79 g/mol. Its IUPAC name is 1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2S,4S,6R)-6-[2-[(2S,5S)-5-[4-(4-methoxyphenyl)-4,4-diphenylbutyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2S,4S,6R)-6-[2-[(2S,5S)-5-[4-(4-methoxyphenyl)-4,4-diphenylbutyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one
PubChem CID177460461
Molecular FormulaC93H158O13Si6
Molecular Weight1652.79 g/mol
Exact Mass1651.03
IUPAC Name1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2S,4S,6R)-6-[2-[(2S,5S)-5-[4-(4-methoxyphenyl)-4,4-diphenylbutyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one
SMILESC=C1C[C@H](CCCC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)O[C@H]1CC[C@@H]1C[C@H](C)C(=C)[C@H](C[C@@H]2O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CC(=O)C[C@H]2CC[C@@H]3O[C@@H]([C@H](/C=C/[Si](C)(C)C)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]3O2)O1
InChIInChI=1S/C93H158O13Si6/c1-64-57-73(50-52-77-65(2)58-72(98-77)45-40-55-93(67-41-36-34-37-42-67,68-43-38-35-39-44-68)69-46-48-71(95-19)49-47-69)99-80(66(64)3)62-81-76(83(96-20)82(101-81)61-75(103-109(26,27)89(7,8)9)63-97-108(24,25)88(4,5)6)60-70(94)59-74-51-53-78-84(100-74)86(105-111(30,31)91(13,14)15)87(106-112(32,33)92(16,17)18)85(102-78)79(54-56-107(21,22)23)104-110(28,29)90(10,11)12/h34-39,41-44,46-49,54,56,64,72-87H,2-3,40,45,50-53,55,57-63H2,1,4-33H3/b56-54+/t64-,72-,73+,74+,75-,76-,77-,78-,79-,80-,81-,82+,83+,84-,85-,86-,87+/m0/s1
InChIKeyYPXDZUUPGWKUEB-CGTZTQDSSA-N
XLogP23.90
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001652.79
LogP ≤ 523.90
H-Bond Donors ≤ 50
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2S,4S,6R)-6-[2-[(2S,5S)-5-[4-(4-methoxyphenyl)-4,4-diphenylbutyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2S,4S,6R)-6-[2-[(2S,5S)-5-[4-(4-methoxyphenyl)-4,4-diphenylbutyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one?
The IUPAC name of 1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2S,4S,6R)-6-[2-[(2S,5S)-5-[4-(4-methoxyphenyl)-4,4-diphenylbutyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one (CID 177460461) is 1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2S,4S,6R)-6-[2-[(2S,5S)-5-[4-(4-methoxyphenyl)-4,4-diphenylbutyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2S,4S,6R)-6-[2-[(2S,5S)-5-[4-(4-methoxyphenyl)-4,4-diphenylbutyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one?
The canonical SMILES for 1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2S,4S,6R)-6-[2-[(2S,5S)-5-[4-(4-methoxyphenyl)-4,4-diphenylbutyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one is C=C1C[C@H](CCCC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)O[C@H]1CC[C@@H]1C[C@H](C)C(=C)[C@H](C[C@@H]2O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CC(=O)C[C@H]2CC[C@@H]3O[C@@H]([C@H](/C=C/[Si](C)(C)C)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]3O2)O1.
What is the InChIKey of 1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2S,4S,6R)-6-[2-[(2S,5S)-5-[4-(4-methoxyphenyl)-4,4-diphenylbutyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one?
The InChIKey is YPXDZUUPGWKUEB-CGTZTQDSSA-N. The full InChI is InChI=1S/C93H158O13Si6/c1-64-57-73(50-52-77-65(2)58-72(98-77)45-40-55-93(67-41-36-34-37-42-67,68-43-38-35-39-44-68)69-46-48-71(95-19)49-47-69)99-80(66(64)3)62-81-76(83(96-20)82(101-81)61-75(103-109(26,27)89(7,8)9)63-97-108(24,25)88(4,5)6)60-70(94)59-74-51-53-78-84(100-74)86(105-111(30,31)91(13,14)15)87(106-112(32,33)92(16,17)18)85(102-78)79(54-56-107(21,22)23)104-110(28,29)90(10,11)12/h34-39,41-44,46-49,54,56,64,72-87H,2-3,40,45,50-53,55,57-63H2,1,4-33H3/b56-54+/t64-,72-,73+,74+,75-,76-,77-,78-,79-,80-,81-,82+,83+,84-,85-,86-,87+/m0/s1.
What are the key properties of 1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2S,4S,6R)-6-[2-[(2S,5S)-5-[4-(4-methoxyphenyl)-4,4-diphenylbutyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one?
1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2S,4S,6R)-6-[2-[(2S,5S)-5-[4-(4-methoxyphenyl)-4,4-diphenylbutyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one has a molecular weight of 1652.79 g/mol, XLogP of 23.90, 34 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2S,4S,6R)-6-[2-[(2S,5S)-5-[4-(4-methoxyphenyl)-4,4-diphenylbutyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one is sourced from PubChem (CID 177460461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).