[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-triethylsilane

C70H100O8Si3 — CID 140867315

IUPAC[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-triethylsilane
SMILESC=CCOC/C=C/[C@H]1CC(=C)[C@H](CC[C@H]2C[C@@H](C)C(=C)[C@@H](C[C@@H]3O[C@H]4C[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@@H](CCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@H]4[C@H](C)[C@H]3O[Si](CC)(CC)CC)O2)O1
InChIInChI=1S/C70H100O8Si3/c1-15-44-71-45-31-32-55-48-52(6)61(73-55)42-41-56-47-51(5)53(7)63(74-56)49-66-68(78-79(16-2,17-3)18-4)54(8)67-65(75-66)50-64(77-81(70(12,13)14,59-37-27-21-28-38-59)60-39-29-22-30-40-60)62(76-67)43-46-72-80(69(9,10)11,57-33-23-19-24-34-57)58-35-25-20-26-36-58/h15,19-40,51,54-56,61-68H,1,6-7,16-18,41-50H2,2-5,8-14H3/b32-31+/t51-,54+,55+,56+,61+,62-,63-,64-,65+,66+,67+,68-/m1/s1
InChIKeyWCAKQMFBOCKGCD-CRXAYKBVSA-N
MW1153.82 g/mol
LogP13.84
Rot. Bonds25

About [(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-triethylsilane

[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-triethylsilane (PubChem CID 140867315) has the molecular formula C70H100O8Si3 and a molecular weight of 1153.82 g/mol. Its IUPAC name is [(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-triethylsilane
PubChem CID140867315
Molecular FormulaC70H100O8Si3
Molecular Weight1153.82 g/mol
Exact Mass1152.67
IUPAC Name[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-triethylsilane
SMILESC=CCOC/C=C/[C@H]1CC(=C)[C@H](CC[C@H]2C[C@@H](C)C(=C)[C@@H](C[C@@H]3O[C@H]4C[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@@H](CCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@H]4[C@H](C)[C@H]3O[Si](CC)(CC)CC)O2)O1
InChIInChI=1S/C70H100O8Si3/c1-15-44-71-45-31-32-55-48-52(6)61(73-55)42-41-56-47-51(5)53(7)63(74-56)49-66-68(78-79(16-2,17-3)18-4)54(8)67-65(75-66)50-64(77-81(70(12,13)14,59-37-27-21-28-38-59)60-39-29-22-30-40-60)62(76-67)43-46-72-80(69(9,10)11,57-33-23-19-24-34-57)58-35-25-20-26-36-58/h15,19-40,51,54-56,61-68H,1,6-7,16-18,41-50H2,2-5,8-14H3/b32-31+/t51-,54+,55+,56+,61+,62-,63-,64-,65+,66+,67+,68-/m1/s1
InChIKeyWCAKQMFBOCKGCD-CRXAYKBVSA-N
XLogP13.84
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.82
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-triethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-triethylsilane?
The IUPAC name of [(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-triethylsilane (CID 140867315) is [(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-triethylsilane.
What is the SMILES notation for [(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-triethylsilane?
The canonical SMILES for [(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-triethylsilane is C=CCOC/C=C/[C@H]1CC(=C)[C@H](CC[C@H]2C[C@@H](C)C(=C)[C@@H](C[C@@H]3O[C@H]4C[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@@H](CCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@H]4[C@H](C)[C@H]3O[Si](CC)(CC)CC)O2)O1.
What is the InChIKey of [(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-triethylsilane?
The InChIKey is WCAKQMFBOCKGCD-CRXAYKBVSA-N. The full InChI is InChI=1S/C70H100O8Si3/c1-15-44-71-45-31-32-55-48-52(6)61(73-55)42-41-56-47-51(5)53(7)63(74-56)49-66-68(78-79(16-2,17-3)18-4)54(8)67-65(75-66)50-64(77-81(70(12,13)14,59-37-27-21-28-38-59)60-39-29-22-30-40-60)62(76-67)43-46-72-80(69(9,10)11,57-33-23-19-24-34-57)58-35-25-20-26-36-58/h15,19-40,51,54-56,61-68H,1,6-7,16-18,41-50H2,2-5,8-14H3/b32-31+/t51-,54+,55+,56+,61+,62-,63-,64-,65+,66+,67+,68-/m1/s1.
What are the key properties of [(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-triethylsilane?
[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-triethylsilane has a molecular weight of 1153.82 g/mol, XLogP of 13.84, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-triethylsilane is sourced from PubChem (CID 140867315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).