4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate

C28H56O7Si2 — CID 102392250

IUPAC4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate
SMILESCCCC[C@](CCC=O)(OC(=O)CCC(=O)OCC)[C@H](CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC
InChIInChI=1S/C28H56O7Si2/c1-9-17-21-28(22-18-23-29,34-27(31)20-19-26(30)32-10-2)25(35-37(14-6,15-7)16-8)24-33-36(11-3,12-4)13-5/h23,25H,9-22,24H2,1-8H3/t25-,28+/m0/s1
InChIKeyXPHZHIUUEUHMQI-LBNVMWSVSA-N
MW560.92 g/mol
LogP7.19
Rot. Bonds23

About 4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate

4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate (PubChem CID 102392250) has the molecular formula C28H56O7Si2 and a molecular weight of 560.92 g/mol. Its IUPAC name is 4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate.

Molecular Properties

Compound Name4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate
PubChem CID102392250
Molecular FormulaC28H56O7Si2
Molecular Weight560.92 g/mol
Exact Mass560.36
IUPAC Name4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate
SMILESCCCC[C@](CCC=O)(OC(=O)CCC(=O)OCC)[C@H](CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC
InChIInChI=1S/C28H56O7Si2/c1-9-17-21-28(22-18-23-29,34-27(31)20-19-26(30)32-10-2)25(35-37(14-6,15-7)16-8)24-33-36(11-3,12-4)13-5/h23,25H,9-22,24H2,1-8H3/t25-,28+/m0/s1
InChIKeyXPHZHIUUEUHMQI-LBNVMWSVSA-N
XLogP7.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.92
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate with MolForge

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Related Compounds

(6R)-6-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-6-butyloxan-2-one
CID 134975017
3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxobutyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 178184687
methyl (4R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-11-(2-methylbutan-2-yloxy)-4-tri(propan-2-yl)silyloxyundecanoate
CID 10973969
tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-2-oxo-8-propyl-9-tri(propan-2-yl)silyloxyoxecan-3-yl]acetate
CID 158304623
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal
CID 10949071
methyl 2-[(2R,3R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-4-oxobutan-2-yl]oxan-2-yl]acetate
CID 23730193
methyl (4R,5S,6S)-4,6-dimethyl-8-oxo-4,5-bis(2-trimethylsilylethoxy)octanoate
CID 101003948
4-O-[(4S)-4-[(1R)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate
CID 102156433
ethyl 3-[(2S,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]propanoate
CID 102528564

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate?
The IUPAC name of 4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate (CID 102392250) is 4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate.
What is the SMILES notation for 4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate?
The canonical SMILES for 4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate is CCCC[C@](CCC=O)(OC(=O)CCC(=O)OCC)[C@H](CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC.
What is the InChIKey of 4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate?
The InChIKey is XPHZHIUUEUHMQI-LBNVMWSVSA-N. The full InChI is InChI=1S/C28H56O7Si2/c1-9-17-21-28(22-18-23-29,34-27(31)20-19-26(30)32-10-2)25(35-37(14-6,15-7)16-8)24-33-36(11-3,12-4)13-5/h23,25H,9-22,24H2,1-8H3/t25-,28+/m0/s1.
What are the key properties of 4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate?
4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate has a molecular weight of 560.92 g/mol, XLogP of 7.19, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate is sourced from PubChem (CID 102392250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).