(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

C53H80O6Si2 — CID 71696774

IUPAC(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
SMILESCC[C@H](CO)C[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)[C@@H](OCc1ccccc1)[C@@H](C)[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C53H80O6Si2/c1-14-43(37-54)36-40(2)50(56-39-45-30-32-46(55-11)33-31-45)42(4)51(57-38-44-24-18-15-19-25-44)41(3)49(59-60(12,13)52(5,6)7)34-35-58-61(53(8,9)10,47-26-20-16-21-27-47)48-28-22-17-23-29-48/h15-33,40-43,49-51,54H,14,34-39H2,1-13H3/t40-,41-,42+,43-,49-,50-,51-/m0/s1
InChIKeyNHESEBWCBCZLNK-NGWKAYGSSA-N
MW869.39 g/mol
LogP11.84
Rot. Bonds24

About (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

(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 (PubChem CID 71696774) has the molecular formula C53H80O6Si2 and a molecular weight of 869.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71696774
Molecular FormulaC53H80O6Si2
Molecular Weight869.39 g/mol
Exact Mass868.55
IUPAC Name(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
SMILESCC[C@H](CO)C[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)[C@@H](OCc1ccccc1)[C@@H](C)[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C53H80O6Si2/c1-14-43(37-54)36-40(2)50(56-39-45-30-32-46(55-11)33-31-45)42(4)51(57-38-44-24-18-15-19-25-44)41(3)49(59-60(12,13)52(5,6)7)34-35-58-61(53(8,9)10,47-26-20-16-21-27-47)48-28-22-17-23-29-48/h15-33,40-43,49-51,54H,14,34-39H2,1-13H3/t40-,41-,42+,43-,49-,50-,51-/m0/s1
InChIKeyNHESEBWCBCZLNK-NGWKAYGSSA-N
XLogP11.84
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.39
LogP ≤ 511.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-10-[tert-butyl(diphenyl)silyl]oxy-1-diethoxyphosphoryl-6-[(4-methoxyphenyl)methoxy]-3-methyldecan-2-one
CID 11262939
(3S,7S,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-3,7-bis(phenylmethoxy)dec-5-yn-4-ol
CID 11983685
[(1S,2S,4S,7R,8R,9S,10S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-4-iodobut-3-yn-2-yl]-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethylundecoxy]-tert-butyl-dimethylsilane
CID 53381382
(2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol
CID 91501658
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-[(Z,1R,2R,3S,4R)-1-ethyl-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-5-trimethylsilyloxyhept-5-enoxy]-dimethylsilane
CID 11827311
tert-butyl-[(2S)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]tetradecoxy]-diphenylsilane
CID 101416747
(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](CO)C[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)[C@@H](OCc1ccccc1)[C@@H](C)[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is NHESEBWCBCZLNK-NGWKAYGSSA-N. The full InChI is InChI=1S/C53H80O6Si2/c1-14-43(37-54)36-40(2)50(56-39-45-30-32-46(55-11)33-31-45)42(4)51(57-38-44-24-18-15-19-25-44)41(3)49(59-60(12,13)52(5,6)7)34-35-58-61(53(8,9)10,47-26-20-16-21-27-47)48-28-22-17-23-29-48/h15-33,40-43,49-51,54H,14,34-39H2,1-13H3/t40-,41-,42+,43-,49-,50-,51-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 869.39 g/mol, XLogP of 11.84, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71696774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).