methyl (5S,6S)-7-oxo-5,6-bis(triethylsilyloxy)heptanoate

C20H42O5Si2 — CID 100980669

IUPACmethyl (5S,6S)-7-oxo-5,6-bis(triethylsilyloxy)heptanoate
SMILESCC[Si](CC)(CC)O[C@@H](CCCC(=O)OC)[C@@H](C=O)O[Si](CC)(CC)CC
InChIInChI=1S/C20H42O5Si2/c1-8-26(9-2,10-3)24-18(15-14-16-20(22)23-7)19(17-21)25-27(11-4,12-5)13-6/h17-19H,8-16H2,1-7H3/t18-,19+/m0/s1
InChIKeyLZLFRZQWPVYUPJ-RBUKOAKNSA-N
MW418.72 g/mol
LogP5.31
Rot. Bonds16

About methyl (5S,6S)-7-oxo-5,6-bis(triethylsilyloxy)heptanoate

methyl (5S,6S)-7-oxo-5,6-bis(triethylsilyloxy)heptanoate (PubChem CID 100980669) has the molecular formula C20H42O5Si2 and a molecular weight of 418.72 g/mol. Its IUPAC name is methyl (5S,6S)-7-oxo-5,6-bis(triethylsilyloxy)heptanoate.

Molecular Properties

Compound Namemethyl (5S,6S)-7-oxo-5,6-bis(triethylsilyloxy)heptanoate
PubChem CID100980669
Molecular FormulaC20H42O5Si2
Molecular Weight418.72 g/mol
Exact Mass418.26
IUPAC Namemethyl (5S,6S)-7-oxo-5,6-bis(triethylsilyloxy)heptanoate
SMILESCC[Si](CC)(CC)O[C@@H](CCCC(=O)OC)[C@@H](C=O)O[Si](CC)(CC)CC
InChIInChI=1S/C20H42O5Si2/c1-8-26(9-2,10-3)24-18(15-14-16-20(22)23-7)19(17-21)25-27(11-4,12-5)13-6/h17-19H,8-16H2,1-7H3/t18-,19+/m0/s1
InChIKeyLZLFRZQWPVYUPJ-RBUKOAKNSA-N
XLogP5.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
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
D-Glucuronic acid, 2,3,4,5-tetrakis-O-(trimethylsilyl)-, trimethylsilyl ester
CID 521649
Glucuronic acid, TMS # 1
CID 22211710
Glucoheptonic acid (7tms)
CID 91749906
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 5,6,13,14-tetra-(trimethylsilyloxy)-docosanoate
CID 129727365
Galacturonic acid (5tms)-1
CID 22211711
Glucuronic acid 5tms-1
CID 91750408
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

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S)-7-oxo-5,6-bis(triethylsilyloxy)heptanoate?
The IUPAC name of methyl (5S,6S)-7-oxo-5,6-bis(triethylsilyloxy)heptanoate (CID 100980669) is methyl (5S,6S)-7-oxo-5,6-bis(triethylsilyloxy)heptanoate.
What is the SMILES notation for methyl (5S,6S)-7-oxo-5,6-bis(triethylsilyloxy)heptanoate?
The canonical SMILES for methyl (5S,6S)-7-oxo-5,6-bis(triethylsilyloxy)heptanoate is CC[Si](CC)(CC)O[C@@H](CCCC(=O)OC)[C@@H](C=O)O[Si](CC)(CC)CC.
What is the InChIKey of methyl (5S,6S)-7-oxo-5,6-bis(triethylsilyloxy)heptanoate?
The InChIKey is LZLFRZQWPVYUPJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H42O5Si2/c1-8-26(9-2,10-3)24-18(15-14-16-20(22)23-7)19(17-21)25-27(11-4,12-5)13-6/h17-19H,8-16H2,1-7H3/t18-,19+/m0/s1.
What are the key properties of methyl (5S,6S)-7-oxo-5,6-bis(triethylsilyloxy)heptanoate?
methyl (5S,6S)-7-oxo-5,6-bis(triethylsilyloxy)heptanoate has a molecular weight of 418.72 g/mol, XLogP of 5.31, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S)-7-oxo-5,6-bis(triethylsilyloxy)heptanoate is sourced from PubChem (CID 100980669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).