methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate

C20H44O5Si2 — CID 86598272

IUPACmethyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate
SMILESCOC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H44O5Si2/c1-19(2,3)26(8,9)24-16(13-12-14-18(22)23-7)17(15-21)25-27(10,11)20(4,5)6/h16-17,21H,12-15H2,1-11H3/t16-,17+/m0/s1
InChIKeyOBCLEAJFVVRXQA-DLBZAZTESA-N
MW420.74 g/mol
LogP5.10
Rot. Bonds10

About methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate

methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate (PubChem CID 86598272) has the molecular formula C20H44O5Si2 and a molecular weight of 420.74 g/mol. Its IUPAC name is methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate.

Molecular Properties

Compound Namemethyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate
PubChem CID86598272
Molecular FormulaC20H44O5Si2
Molecular Weight420.74 g/mol
Exact Mass420.27
IUPAC Namemethyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate
SMILESCOC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H44O5Si2/c1-19(2,3)26(8,9)24-16(13-12-14-18(22)23-7)17(15-21)25-27(10,11)20(4,5)6/h16-17,21H,12-15H2,1-11H3/t16-,17+/m0/s1
InChIKeyOBCLEAJFVVRXQA-DLBZAZTESA-N
XLogP5.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.74
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5,6-di(trimethylsilyloxy)-eicosanoate
CID 129727352
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
(5S)-5-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxyhexyl]oxolan-2-one
CID 134872932
methyl (5R,6R)-5-hydroxy-3-oxo-6-tri(propan-2-yl)silyloxyheptanoate
CID 134880975
methyl (3R,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate
CID 134930704
methyl (3S,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate
CID 134930705
(5R)-5-[tert-butyl(dimethyl)silyl]oxydecanoic acid
CID 166449040
Octadecanoic acid, 5,6,12,13-tetrakis[(trimethylsilyl)oxy]-, methyl ester
CID 609001
Methyl 5,6,8,9-tetrakis[(trimethylsilyl)oxy]octadecanoate
CID 53438945
5,14,15-Trihydroxyeicosanoic acid, methyl ester, tris(trimethylsilyl) ether
CID 91733313

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate?
The IUPAC name of methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate (CID 86598272) is methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate.
What is the SMILES notation for methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate?
The canonical SMILES for methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate is COC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate?
The InChIKey is OBCLEAJFVVRXQA-DLBZAZTESA-N. The full InChI is InChI=1S/C20H44O5Si2/c1-19(2,3)26(8,9)24-16(13-12-14-18(22)23-7)17(15-21)25-27(10,11)20(4,5)6/h16-17,21H,12-15H2,1-11H3/t16-,17+/m0/s1.
What are the key properties of methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate?
methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate has a molecular weight of 420.74 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate is sourced from PubChem (CID 86598272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).