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

C20H42O5Si2 — CID 86598271

IUPACmethyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptanoate
SMILESCOC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O5Si2/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/h15-17H,12-14H2,1-11H3/t16-,17-/m0/s1
InChIKeyAPCGALBQEURKLH-IRXDYDNUSA-N
MW418.72 g/mol
LogP5.31
Rot. Bonds10

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

methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptanoate (PubChem CID 86598271) has the molecular formula C20H42O5Si2 and a molecular weight of 418.72 g/mol. Its IUPAC name is methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptanoate
PubChem CID86598271
Molecular FormulaC20H42O5Si2
Molecular Weight418.72 g/mol
Exact Mass418.26
IUPAC Namemethyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptanoate
SMILESCOC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O5Si2/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/h15-17H,12-14H2,1-11H3/t16-,17-/m0/s1
InChIKeyAPCGALBQEURKLH-IRXDYDNUSA-N
XLogP5.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.72
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl (5S,6S)-5,6-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-7-oxoheptanoate
CID 14463532
Methyl 5,6-di(trimethylsilyloxy)-eicosanoate
CID 129727352
methyl 2-[(2S,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-formyloxan-2-yl]acetate
CID 11316799
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-5-oxooxolan-2-yl]-2-triethylsilyloxypropanal
CID 11784419
Methyl (5r)-5-[t-butyl(dimethyl)silyloxy]-3-oxodecanoate
CID 23241629
Methyl (5s)-5-[t-butyl(dimethyl)silyloxy]-3-oxodecanoate
CID 129750370
Methyl (5s)-5-{[t-butyl(dimethyl)silyl]-oxy}-3-oxohexadecanoate
CID 129759212
dimethyl (3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedioate
CID 134930481
dimethyl (3S,5S,9R,11S)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedioate
CID 134934797
Octadecanoic acid, 5,6,12,13-tetrakis[(trimethylsilyl)oxy]-, methyl ester
CID 609001
methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate
CID 10962788
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-oxoheptanoate?
The IUPAC name of methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptanoate (CID 86598271) is methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptanoate.
What is the SMILES notation for methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptanoate?
The canonical SMILES for methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptanoate is COC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=O)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-oxoheptanoate?
The InChIKey is APCGALBQEURKLH-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H42O5Si2/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/h15-17H,12-14H2,1-11H3/t16-,17-/m0/s1.
What are the key properties of methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptanoate?
methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptanoate has a molecular weight of 418.72 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 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-oxoheptanoate is sourced from PubChem (CID 86598271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).