[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]methyl]-7-phenylmethoxyhepta-1,5-dien-4-yl]oxy-tert-butyl-dimethylsilane

C78H138O9Si6 — CID 134981922

IUPAC[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]methyl]-7-phenylmethoxyhepta-1,5-dien-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C(C[C@@H](/C=C/COCc1ccccc1)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C78H138O9Si6/c1-58(54-62(83-88(22,23)73(4,5)6)46-43-52-79-57-61-44-35-32-36-45-61)55-67-72(87-92(30,31)77(16,17)18)70(85-90(26,27)75(10,11)12)60(3)69(82-67)71(86-91(28,29)76(13,14)15)68-56-66(84-89(24,25)74(7,8)9)59(2)65(81-68)51-41-42-53-80-93(78(19,20)21,63-47-37-33-38-48-63)64-49-39-34-40-50-64/h32-40,43-50,59-60,62,65-72H,1,41-42,51-57H2,2-31H3/b46-43+/t59-,60-,62+,65+,66-,67+,68+,69+,70+,71+,72+/m0/s1
InChIKeyUXSRDEVUKSKNQT-ZMUKGHQGSA-N
MW1388.47 g/mol
LogP20.99
Rot. Bonds29

About [(4S,5E)-2-[[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]methyl]-7-phenylmethoxyhepta-1,5-dien-4-yl]oxy-tert-butyl-dimethylsilane

[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]methyl]-7-phenylmethoxyhepta-1,5-dien-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 134981922) has the molecular formula C78H138O9Si6 and a molecular weight of 1388.47 g/mol. Its IUPAC name is [(4S,5E)-2-[[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]methyl]-7-phenylmethoxyhepta-1,5-dien-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]methyl]-7-phenylmethoxyhepta-1,5-dien-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID134981922
Molecular FormulaC78H138O9Si6
Molecular Weight1388.47 g/mol
Exact Mass1386.90
IUPAC Name[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]methyl]-7-phenylmethoxyhepta-1,5-dien-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C(C[C@@H](/C=C/COCc1ccccc1)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C78H138O9Si6/c1-58(54-62(83-88(22,23)73(4,5)6)46-43-52-79-57-61-44-35-32-36-45-61)55-67-72(87-92(30,31)77(16,17)18)70(85-90(26,27)75(10,11)12)60(3)69(82-67)71(86-91(28,29)76(13,14)15)68-56-66(84-89(24,25)74(7,8)9)59(2)65(81-68)51-41-42-53-80-93(78(19,20)21,63-47-37-33-38-48-63)64-49-39-34-40-50-64/h32-40,43-50,59-60,62,65-72H,1,41-42,51-57H2,2-31H3/b46-43+/t59-,60-,62+,65+,66-,67+,68+,69+,70+,71+,72+/m0/s1
InChIKeyUXSRDEVUKSKNQT-ZMUKGHQGSA-N
XLogP20.99
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001388.47
LogP ≤ 520.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [(4S,5E)-2-[[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]methyl]-7-phenylmethoxyhepta-1,5-dien-4-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5E)-2-[[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]methyl]-7-phenylmethoxyhepta-1,5-dien-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4S,5E)-2-[[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]methyl]-7-phenylmethoxyhepta-1,5-dien-4-yl]oxy-tert-butyl-dimethylsilane (CID 134981922) is [(4S,5E)-2-[[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]methyl]-7-phenylmethoxyhepta-1,5-dien-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4S,5E)-2-[[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]methyl]-7-phenylmethoxyhepta-1,5-dien-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4S,5E)-2-[[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]methyl]-7-phenylmethoxyhepta-1,5-dien-4-yl]oxy-tert-butyl-dimethylsilane is C=C(C[C@@H](/C=C/COCc1ccccc1)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)[C@H](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 [(4S,5E)-2-[[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]methyl]-7-phenylmethoxyhepta-1,5-dien-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is UXSRDEVUKSKNQT-ZMUKGHQGSA-N. The full InChI is InChI=1S/C78H138O9Si6/c1-58(54-62(83-88(22,23)73(4,5)6)46-43-52-79-57-61-44-35-32-36-45-61)55-67-72(87-92(30,31)77(16,17)18)70(85-90(26,27)75(10,11)12)60(3)69(82-67)71(86-91(28,29)76(13,14)15)68-56-66(84-89(24,25)74(7,8)9)59(2)65(81-68)51-41-42-53-80-93(78(19,20)21,63-47-37-33-38-48-63)64-49-39-34-40-50-64/h32-40,43-50,59-60,62,65-72H,1,41-42,51-57H2,2-31H3/b46-43+/t59-,60-,62+,65+,66-,67+,68+,69+,70+,71+,72+/m0/s1.
What are the key properties of [(4S,5E)-2-[[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]methyl]-7-phenylmethoxyhepta-1,5-dien-4-yl]oxy-tert-butyl-dimethylsilane?
[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]methyl]-7-phenylmethoxyhepta-1,5-dien-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 1388.47 g/mol, XLogP of 20.99, 29 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5E)-2-[[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]methyl]-7-phenylmethoxyhepta-1,5-dien-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 134981922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).