(2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one

C36H66O7Si2 — CID 102082589

IUPAC(2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one
SMILESCOc1ccc(COC[C@H](C)C(=O)C[C@@H](O)C[C@@H](C[C@@H]2CCC[C@H](CCO[Si](C)(C)C(C)(C)C)O2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C36H66O7Si2/c1-27(25-40-26-28-16-18-30(39-8)19-17-28)34(38)23-29(37)22-33(43-45(11,12)36(5,6)7)24-32-15-13-14-31(42-32)20-21-41-44(9,10)35(2,3)4/h16-19,27,29,31-33,37H,13-15,20-26H2,1-12H3/t27-,29-,31+,32-,33-/m0/s1
InChIKeyUUOSOCXUNFIVFH-OKSTVMPASA-N
MW667.09 g/mol
LogP8.69
Rot. Bonds18

About (2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one

(2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one (PubChem CID 102082589) has the molecular formula C36H66O7Si2 and a molecular weight of 667.09 g/mol. Its IUPAC name is (2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one.

Molecular Properties

Compound Name(2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one
PubChem CID102082589
Molecular FormulaC36H66O7Si2
Molecular Weight667.09 g/mol
Exact Mass666.43
IUPAC Name(2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one
SMILESCOc1ccc(COC[C@H](C)C(=O)C[C@@H](O)C[C@@H](C[C@@H]2CCC[C@H](CCO[Si](C)(C)C(C)(C)C)O2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C36H66O7Si2/c1-27(25-40-26-28-16-18-30(39-8)19-17-28)34(38)23-29(37)22-33(43-45(11,12)36(5,6)7)24-32-15-13-14-31(42-32)20-21-41-44(9,10)35(2,3)4/h16-19,27,29,31-33,37H,13-15,20-26H2,1-12H3/t27-,29-,31+,32-,33-/m0/s1
InChIKeyUUOSOCXUNFIVFH-OKSTVMPASA-N
XLogP8.69
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.09
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one with MolForge

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Related Compounds

(2R,5S,8S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-methylideneoxan-2-yl]-5-methyl-4-methylidenedecan-2-ol
CID 11158327
(Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one
CID 102082591
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
ethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 44632420
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]hexane-1,2-diol
CID 46211134
(2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one
CID 11600334
(1R)-1-[(2S,4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyloxolan-2-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
CID 10502461
tert-butyl-[(1R)-1-[(2R,5R)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]oxolan-2-yl]-3-methylbut-2-enoxy]-dimethylsilane
CID 52951766
[(2S)-1-[(2R,3R,4S,5S)-5-(2-butoxyethyl)-3-methoxy-4-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 134990310
trans-(1S,2S)-1-[(3S,4S,5S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-3-methoxyhexyl]-2-[(2S,3R,5S,7R)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-[(2S,6R)-6-(2-phenylmethoxyethyl)oxan-2-yl]octan-2-yl]cyclopropan-1-ol
CID 24828773
(E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol
CID 14526006
(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]non-1-en-3-ol
CID 135025916

Frequently Asked Questions

What is the IUPAC name of (2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one?
The IUPAC name of (2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one (CID 102082589) is (2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one.
What is the SMILES notation for (2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one?
The canonical SMILES for (2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one is COc1ccc(COC[C@H](C)C(=O)C[C@@H](O)C[C@@H](C[C@@H]2CCC[C@H](CCO[Si](C)(C)C(C)(C)C)O2)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one?
The InChIKey is UUOSOCXUNFIVFH-OKSTVMPASA-N. The full InChI is InChI=1S/C36H66O7Si2/c1-27(25-40-26-28-16-18-30(39-8)19-17-28)34(38)23-29(37)22-33(43-45(11,12)36(5,6)7)24-32-15-13-14-31(42-32)20-21-41-44(9,10)35(2,3)4/h16-19,27,29,31-33,37H,13-15,20-26H2,1-12H3/t27-,29-,31+,32-,33-/m0/s1.
What are the key properties of (2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one?
(2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one has a molecular weight of 667.09 g/mol, XLogP of 8.69, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one is sourced from PubChem (CID 102082589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).