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

C28H56O7Si2 — CID 102156433

IUPAC4-O-[(4S)-4-[(1R)-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+/m1/s1
InChIKeyXPHZHIUUEUHMQI-NAKRPHOHSA-N
MW560.92 g/mol
LogP7.19
Rot. Bonds23

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

4-O-[(4S)-4-[(1R)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate (PubChem CID 102156433) has the molecular formula C28H56O7Si2 and a molecular weight of 560.92 g/mol. Its IUPAC name is 4-O-[(4S)-4-[(1R)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate.

Molecular Properties

Compound Name4-O-[(4S)-4-[(1R)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate
PubChem CID102156433
Molecular FormulaC28H56O7Si2
Molecular Weight560.92 g/mol
Exact Mass560.36
IUPAC Name4-O-[(4S)-4-[(1R)-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+/m1/s1
InChIKeyXPHZHIUUEUHMQI-NAKRPHOHSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(4S)-4-[(1R)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate?
The IUPAC name of 4-O-[(4S)-4-[(1R)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate (CID 102156433) is 4-O-[(4S)-4-[(1R)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate.
What is the SMILES notation for 4-O-[(4S)-4-[(1R)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate?
The canonical SMILES for 4-O-[(4S)-4-[(1R)-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-[(4S)-4-[(1R)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate?
The InChIKey is XPHZHIUUEUHMQI-NAKRPHOHSA-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+/m1/s1.
What are the key properties of 4-O-[(4S)-4-[(1R)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate?
4-O-[(4S)-4-[(1R)-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-[(4S)-4-[(1R)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate is sourced from PubChem (CID 102156433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).