(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol

C26H46O4Si2 — CID 15606034

IUPAC(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol
SMILESCOc1ccc(CO[C@@H](CO)[C@@H](C[C@H](C)CC#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C26H46O4Si2/c1-21(12-11-17-31(6,7)8)18-24(30-32(9,10)26(2,3)4)25(19-27)29-20-22-13-15-23(28-5)16-14-22/h13-16,21,24-25,27H,12,18-20H2,1-10H3/t21-,24-,25+/m1/s1
InChIKeyWTZVKNLHEZVBJF-SDUSCBPUSA-N
MW478.82 g/mol
LogP6.26
Rot. Bonds11

About (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol

(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol (PubChem CID 15606034) has the molecular formula C26H46O4Si2 and a molecular weight of 478.82 g/mol. Its IUPAC name is (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol.

Molecular Properties

Compound Name(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol
PubChem CID15606034
Molecular FormulaC26H46O4Si2
Molecular Weight478.82 g/mol
Exact Mass478.29
IUPAC Name(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol
SMILESCOc1ccc(CO[C@@H](CO)[C@@H](C[C@H](C)CC#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C26H46O4Si2/c1-21(12-11-17-31(6,7)8)18-24(30-32(9,10)26(2,3)4)25(19-27)29-20-22-13-15-23(28-5)16-14-22/h13-16,21,24-25,27H,12,18-20H2,1-10H3/t21-,24-,25+/m1/s1
InChIKeyWTZVKNLHEZVBJF-SDUSCBPUSA-N
XLogP6.26
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.82
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol
CID 53309488
tert-butyl-[(3R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyldec-9-yn-5-yl]oxy-dimethylsilane
CID 25228674
(3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol
CID 71469752
(2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol
CID 14378941
(2S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-trimethylsilylpent-4-yn-1-ol
CID 166591836
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane
CID 15814219
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
(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile
CID 23650289
(2S,3S,4S)-2,3-bis[(4-methoxyphenyl)methoxy]pentane-1,4-diol
CID 121460426
tert-butyl-[(Z,1R,2R,3S,4R)-1-ethyl-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-5-trimethylsilyloxyhept-5-enoxy]-dimethylsilane
CID 11827311
(3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile
CID 102094659
(2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-[(4-methoxyphenyl)methoxy]dec-8-ynal
CID 101272553

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol?
The IUPAC name of (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol (CID 15606034) is (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol.
What is the SMILES notation for (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol?
The canonical SMILES for (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol is COc1ccc(CO[C@@H](CO)[C@@H](C[C@H](C)CC#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol?
The InChIKey is WTZVKNLHEZVBJF-SDUSCBPUSA-N. The full InChI is InChI=1S/C26H46O4Si2/c1-21(12-11-17-31(6,7)8)18-24(30-32(9,10)26(2,3)4)25(19-27)29-20-22-13-15-23(28-5)16-14-22/h13-16,21,24-25,27H,12,18-20H2,1-10H3/t21-,24-,25+/m1/s1.
What are the key properties of (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol?
(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol has a molecular weight of 478.82 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol is sourced from PubChem (CID 15606034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).