ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate

C25H46O4Si2 — CID 102382083

IUPACethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate
SMILESCCOC(=O)CC(c1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O4Si2/c1-12-27-23(26)18-21(20-16-14-13-15-17-20)22(29-31(10,11)25(5,6)7)19-28-30(8,9)24(2,3)4/h13-17,21-22H,12,18-19H2,1-11H3/t21?,22-/m1/s1
InChIKeyFJBUFSVGCGLOJY-FOIFJWKZSA-N
MW466.81 g/mol
LogP7.14
Rot. Bonds10

About ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate

ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate (PubChem CID 102382083) has the molecular formula C25H46O4Si2 and a molecular weight of 466.81 g/mol. Its IUPAC name is ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate.

Molecular Properties

Compound Nameethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate
PubChem CID102382083
Molecular FormulaC25H46O4Si2
Molecular Weight466.81 g/mol
Exact Mass466.29
IUPAC Nameethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate
SMILESCCOC(=O)CC(c1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O4Si2/c1-12-27-23(26)18-21(20-16-14-13-15-17-20)22(29-31(10,11)25(5,6)7)19-28-30(8,9)24(2,3)4/h13-17,21-22H,12,18-19H2,1-11H3/t21?,22-/m1/s1
InChIKeyFJBUFSVGCGLOJY-FOIFJWKZSA-N
XLogP7.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.81
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 153349520
ethyl 2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropanoate
CID 132548533
ethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate
CID 102469145
2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethanamine
CID 11459395
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-[(E)-2-phenylethenoxy]propoxy]-dimethylsilane
CID 134881253
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
ethyl 5-oxo-3,4,5-triphenylpentanoate
CID 13074227
ethyl 4-nitroso-3-phenylpentanoate
CID 91897581
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate?
The IUPAC name of ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate (CID 102382083) is ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate.
What is the SMILES notation for ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate?
The canonical SMILES for ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate is CCOC(=O)CC(c1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate?
The InChIKey is FJBUFSVGCGLOJY-FOIFJWKZSA-N. The full InChI is InChI=1S/C25H46O4Si2/c1-12-27-23(26)18-21(20-16-14-13-15-17-20)22(29-31(10,11)25(5,6)7)19-28-30(8,9)24(2,3)4/h13-17,21-22H,12,18-19H2,1-11H3/t21?,22-/m1/s1.
What are the key properties of ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate?
ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate has a molecular weight of 466.81 g/mol, XLogP of 7.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate is sourced from PubChem (CID 102382083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).