methyl 2-[(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)oxan-2-yl]acetate

C21H44O6Si2 — CID 11004843

IUPACmethyl 2-[(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)O1
InChIInChI=1S/C21H44O6Si2/c1-20(2,3)28(8,9)26-16-12-15(13-18(23)24-7)25-17(14-22)19(16)27-29(10,11)21(4,5)6/h15-17,19,22H,12-14H2,1-11H3/t15-,16-,17-,19+/m0/s1
InChIKeyXVNBKBJIVHUEAT-LSTDLKDCSA-N
MW448.75 g/mol
LogP4.48
Rot. Bonds7

About methyl 2-[(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)oxan-2-yl]acetate

methyl 2-[(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)oxan-2-yl]acetate (PubChem CID 11004843) has the molecular formula C21H44O6Si2 and a molecular weight of 448.75 g/mol. Its IUPAC name is methyl 2-[(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)oxan-2-yl]acetate
PubChem CID11004843
Molecular FormulaC21H44O6Si2
Molecular Weight448.75 g/mol
Exact Mass448.27
IUPAC Namemethyl 2-[(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)O1
InChIInChI=1S/C21H44O6Si2/c1-20(2,3)28(8,9)26-16-12-15(13-18(23)24-7)25-17(14-22)19(16)27-29(10,11)21(4,5)6/h15-17,19,22H,12-14H2,1-11H3/t15-,16-,17-,19+/m0/s1
InChIKeyXVNBKBJIVHUEAT-LSTDLKDCSA-N
XLogP4.48
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.75
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R,6S)-4-(tert-butyldimethylsilyloxy)-6-(hydroxymethyl)-tetrahydropyran-2-one
CID 10659025
4-[Tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)oxan-2-one
CID 15189735
(5S, 6R) Methyl 5,6-di(tert-butyldimethylsiloxy)-7-hydroxyheptanoate
CID 86598272
methyl 2-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
CID 11229735
methyl 2-[(2S,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-formyloxan-2-yl]acetate
CID 11316799
tert-butyl (3R,5S)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyhexanoate
CID 11485711
diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate
CID 14737948
ethyl (2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyoctanoate
CID 23642893
methyl 2-[(2S,4S,5R,6S)-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]acetate
CID 46189516
methyl (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5-methoxyhexanoate
CID 72945079
[(2S,3S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-3-yl] acetate
CID 101748631
(2r,3s,6s)-Ethyl 6-(t-butyldimethylsilyloxy)-2,3-dihydroxyheptanoate
CID 129843402

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)oxan-2-yl]acetate (CID 11004843) is methyl 2-[(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)oxan-2-yl]acetate is COC(=O)C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)oxan-2-yl]acetate?
The InChIKey is XVNBKBJIVHUEAT-LSTDLKDCSA-N. The full InChI is InChI=1S/C21H44O6Si2/c1-20(2,3)28(8,9)26-16-12-15(13-18(23)24-7)25-17(14-22)19(16)27-29(10,11)21(4,5)6/h15-17,19,22H,12-14H2,1-11H3/t15-,16-,17-,19+/m0/s1.
What are the key properties of methyl 2-[(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)oxan-2-yl]acetate?
methyl 2-[(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)oxan-2-yl]acetate has a molecular weight of 448.75 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 11004843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).