(3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol

C64H100O8Si3 — CID 102380785

IUPAC(3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol
SMILESCOc1ccc(CO[C@@H]([C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)[C@@H](O)/C=C/[C@@H](C)[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccc(OC)cc2)[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C64H100O8Si3/c1-47(59(68-45-52-32-36-54(66-15)37-33-52)41-42-70-75(64(12,13)14,56-27-23-21-24-28-56)57-29-25-22-26-30-57)31-40-58(65)48(2)43-49(3)61(72-74(19,20)63(9,10)11)51(5)60(50(4)44-71-73(17,18)62(6,7)8)69-46-53-34-38-55(67-16)39-35-53/h21-40,43,47-48,50-51,58-61,65H,41-42,44-46H2,1-20H3/b40-31+,49-43+/t47-,48+,50+,51+,58+,59-,60-,61+/m1/s1
InChIKeyQUUYOZUOONXLEX-IQJUMLPESA-N
MW1081.75 g/mol
LogP14.96
Rot. Bonds28

About (3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol

(3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol (PubChem CID 102380785) has the molecular formula C64H100O8Si3 and a molecular weight of 1081.75 g/mol. Its IUPAC name is (3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol.

Molecular Properties

Compound Name(3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol
PubChem CID102380785
Molecular FormulaC64H100O8Si3
Molecular Weight1081.75 g/mol
Exact Mass1080.67
IUPAC Name(3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol
SMILESCOc1ccc(CO[C@@H]([C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)[C@@H](O)/C=C/[C@@H](C)[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccc(OC)cc2)[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C64H100O8Si3/c1-47(59(68-45-52-32-36-54(66-15)37-33-52)41-42-70-75(64(12,13)14,56-27-23-21-24-28-56)57-29-25-22-26-30-57)31-40-58(65)48(2)43-49(3)61(72-74(19,20)63(9,10)11)51(5)60(50(4)44-71-73(17,18)62(6,7)8)69-46-53-34-38-55(67-16)39-35-53/h21-40,43,47-48,50-51,58-61,65H,41-42,44-46H2,1-20H3/b40-31+,49-43+/t47-,48+,50+,51+,58+,59-,60-,61+/m1/s1
InChIKeyQUUYOZUOONXLEX-IQJUMLPESA-N
XLogP14.96
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.75
LogP ≤ 514.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol with MolForge

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Related Compounds

(2S,4S,5S,6R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-7-phenylmethoxyundecan-1-ol
CID 71696774
(Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol
CID 154707062
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
tert-butyl-[(2R,3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-3-yl]oxy-dimethylsilane
CID 16754070
tert-butyl-[(E,7R,8S,9R,13R,14S,15S,16R,17R)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(4-methoxyphenyl)methoxy]-7,9,11,13,15,17-hexamethyl-14-[methyl-di(propan-2-yl)silyl]oxy-18-triethylsilyloxyoctadec-10-en-5-ynoxy]-diphenylsilane
CID 100967650
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-enoxy]-dimethylsilane
CID 67148866
tert-butyl-[(2S)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]tetradecoxy]-diphenylsilane
CID 101416747
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920734
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
CID 11750897
(3S,7S,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-3,7-bis(phenylmethoxy)dec-5-yn-4-ol
CID 11983685
(E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol
CID 102465380
(Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-2,5-dimethylhex-4-en-3-ol
CID 11598732

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol?
The IUPAC name of (3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol (CID 102380785) is (3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol.
What is the SMILES notation for (3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol?
The canonical SMILES for (3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol is COc1ccc(CO[C@@H]([C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)[C@@H](O)/C=C/[C@@H](C)[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccc(OC)cc2)[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol?
The InChIKey is QUUYOZUOONXLEX-IQJUMLPESA-N. The full InChI is InChI=1S/C64H100O8Si3/c1-47(59(68-45-52-32-36-54(66-15)37-33-52)41-42-70-75(64(12,13)14,56-27-23-21-24-28-56)57-29-25-22-26-30-57)31-40-58(65)48(2)43-49(3)61(72-74(19,20)63(9,10)11)51(5)60(50(4)44-71-73(17,18)62(6,7)8)69-46-53-34-38-55(67-16)39-35-53/h21-40,43,47-48,50-51,58-61,65H,41-42,44-46H2,1-20H3/b40-31+,49-43+/t47-,48+,50+,51+,58+,59-,60-,61+/m1/s1.
What are the key properties of (3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol?
(3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol has a molecular weight of 1081.75 g/mol, XLogP of 14.96, 28 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol is sourced from PubChem (CID 102380785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).