(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-[(4-methoxyphenyl)methoxy]-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-[(2S,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

C105H164O14Si6 — CID 140867305

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-[(4-methoxyphenyl)methoxy]-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-[(2S,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-[(4-methoxyphenyl)methoxy]-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-[(2S,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 140867305) has the molecular formula C105H164O14Si6 and a molecular weight of 1818.97 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-[(4-methoxyphenyl)methoxy]-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-[(2S,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-[(4-methoxyphenyl)methoxy]-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-[(2S,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: 140867305
• Molecular Formula: C105H164O14Si6
• Molecular Weight: 1818.97 g/mol
• Exact Mass: 1817.07
• 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-[(4-methoxyphenyl)methoxy]-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-[(2S,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
• SMILES: 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]4OCc4ccc(OC)cc4)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
• InChI: InChI=1S/C105H164O14Si6/c1-33-34-55-88-97(117-121(27,28)101(9,10)11)99(119-123(31,32)103(15,16)17)98(118-122(29,30)102(12,13)14)96(114-88)89(115-120(25,26)100(6,7)8)64-59-78(106)58-62-80-69-74(3)86(110-80)65-63-81-68-73(2)75(4)90(111-81)70-92-94(108-72-77-56-60-79(107-24)61-57-77)76(5)95-93(112-92)71-91(116-125(105(21,22)23,84-51-43-37-44-52-84)85-53-45-38-46-54-85)87(113-95)66-67-109-124(104(18,19)20,82-47-39-35-40-48-82)83-49-41-36-42-50-83/h33,35-54,56-57,59-61,64,73,76,80-81,86-99H,1,3-4,34,55,58,62-63,65-72H2,2,5-32H3/b64-59+/t73-,76-,80+,81+,86+,87-,88+,89+,90-,91-,92+,93+,94-,95+,96+,97+,98-,99+/m1/s1
• InChIKey: PLWMEAUHWRDRHY-ZJTHNYLSSA-N
• XLogP: 23.49
• TPSA: 137.06 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1818.97
LogP ≤ 5	23.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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'}

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-[(4-methoxyphenyl)methoxy]-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-[(2S,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-[(4-methoxyphenyl)methoxy]-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-[(2S,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 140867305) 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-[(4-methoxyphenyl)methoxy]-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-[(2S,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-[(4-methoxyphenyl)methoxy]-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-[(2S,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-[(4-methoxyphenyl)methoxy]-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-[(2S,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]4OCc4ccc(OC)cc4)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-[(4-methoxyphenyl)methoxy]-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-[(2S,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 PLWMEAUHWRDRHY-ZJTHNYLSSA-N. The full InChI is InChI=1S/C105H164O14Si6/c1-33-34-55-88-97(117-121(27,28)101(9,10)11)99(119-123(31,32)103(15,16)17)98(118-122(29,30)102(12,13)14)96(114-88)89(115-120(25,26)100(6,7)8)64-59-78(106)58-62-80-69-74(3)86(110-80)65-63-81-68-73(2)75(4)90(111-81)70-92-94(108-72-77-56-60-79(107-24)61-57-77)76(5)95-93(112-92)71-91(116-125(105(21,22)23,84-51-43-37-44-52-84)85-53-45-38-46-54-85)87(113-95)66-67-109-124(104(18,19)20,82-47-39-35-40-48-82)83-49-41-36-42-50-83/h33,35-54,56-57,59-61,64,73,76,80-81,86-99H,1,3-4,34,55,58,62-63,65-72H2,2,5-32H3/b64-59+/t73-,76-,80+,81+,86+,87-,88+,89+,90-,91-,92+,93+,94-,95+,96+,97+,98-,99+/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-[(4-methoxyphenyl)methoxy]-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-[(2S,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-[(4-methoxyphenyl)methoxy]-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-[(2S,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 1818.97 g/mol, XLogP of 23.49, 36 rotatable bonds, 0 hydrogen bond donors, and 14 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-[(4-methoxyphenyl)methoxy]-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-[(2S,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 140867305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).