methyl 2-[(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxypentyl]oxiran-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate

C36H74O9Si3 — CID 102088980

IUPACmethyl 2-[(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxypentyl]oxiran-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@](O)([C@H]2O[C@H]2C[C@H](OC)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C36H74O9Si3/c1-24-27(23-30(37)40-13)43-36(38,25(2)31(24)45-48(18,19)35(9,10)11)32-29(42-32)22-28(39-12)26(44-47(16,17)34(6,7)8)20-21-41-46(14,15)33(3,4)5/h24-29,31-32,38H,20-23H2,1-19H3/t24-,25?,26-,27+,28-,29-,31-,32-,36+/m0/s1
InChIKeyHNEWDMCGIAGUDH-BDQWRLBQSA-N
MW735.24 g/mol
LogP8.27
Rot. Bonds15

About methyl 2-[(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxypentyl]oxiran-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate

methyl 2-[(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxypentyl]oxiran-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate (PubChem CID 102088980) has the molecular formula C36H74O9Si3 and a molecular weight of 735.24 g/mol. Its IUPAC name is methyl 2-[(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxypentyl]oxiran-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxypentyl]oxiran-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
PubChem CID102088980
Molecular FormulaC36H74O9Si3
Molecular Weight735.24 g/mol
Exact Mass734.46
IUPAC Namemethyl 2-[(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxypentyl]oxiran-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@](O)([C@H]2O[C@H]2C[C@H](OC)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C36H74O9Si3/c1-24-27(23-30(37)40-13)43-36(38,25(2)31(24)45-48(18,19)35(9,10)11)32-29(42-32)22-28(39-12)26(44-47(16,17)34(6,7)8)20-21-41-46(14,15)33(3,4)5/h24-29,31-32,38H,20-23H2,1-19H3/t24-,25?,26-,27+,28-,29-,31-,32-,36+/m0/s1
InChIKeyHNEWDMCGIAGUDH-BDQWRLBQSA-N
XLogP8.27
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.24
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxypentyl]oxiran-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate with MolForge

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Related Compounds

2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methoxycarbonyl-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 10629380
ethyl (2S)-2-[(2S,4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propanoate
CID 11353518
ethyl (2R)-2-[(2S,4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propanoate
CID 11753319
methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-methoxyoxane-3-carboxylate
CID 13995303
2-[(2S,3S,4S,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid
CID 24862302
(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid
CID 54577710
(2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoic acid
CID 54578144
methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate
CID 101216701
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841387
methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate
CID 134932846
(2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid
CID 135043551
methyl 2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11847235

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxypentyl]oxiran-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxypentyl]oxiran-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate (CID 102088980) is methyl 2-[(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxypentyl]oxiran-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxypentyl]oxiran-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxypentyl]oxiran-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate is COC(=O)C[C@H]1O[C@@](O)([C@H]2O[C@H]2C[C@H](OC)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of methyl 2-[(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxypentyl]oxiran-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate?
The InChIKey is HNEWDMCGIAGUDH-BDQWRLBQSA-N. The full InChI is InChI=1S/C36H74O9Si3/c1-24-27(23-30(37)40-13)43-36(38,25(2)31(24)45-48(18,19)35(9,10)11)32-29(42-32)22-28(39-12)26(44-47(16,17)34(6,7)8)20-21-41-46(14,15)33(3,4)5/h24-29,31-32,38H,20-23H2,1-19H3/t24-,25?,26-,27+,28-,29-,31-,32-,36+/m0/s1.
What are the key properties of methyl 2-[(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxypentyl]oxiran-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate?
methyl 2-[(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxypentyl]oxiran-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate has a molecular weight of 735.24 g/mol, XLogP of 8.27, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxypentyl]oxiran-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate is sourced from PubChem (CID 102088980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).