ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate

C23H50O4Si2 — CID 134845346

IUPACethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate
SMILESCCOC(=O)CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H50O4Si2/c1-14-25-20(24)16-15-18(2)21(27-29(12,13)23(7,8)9)19(3)17-26-28(10,11)22(4,5)6/h18-19,21H,14-17H2,1-13H3/t18-,19-,21-/m0/s1
InChIKeyYLDGEWGYUNQMNO-ZJOUEHCJSA-N
MW446.82 g/mol
LogP7.01
Rot. Bonds11

About ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate

ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate (PubChem CID 134845346) has the molecular formula C23H50O4Si2 and a molecular weight of 446.82 g/mol. Its IUPAC name is ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate.

Molecular Properties

Compound Nameethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate
PubChem CID134845346
Molecular FormulaC23H50O4Si2
Molecular Weight446.82 g/mol
Exact Mass446.32
IUPAC Nameethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate
SMILESCCOC(=O)CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H50O4Si2/c1-14-25-20(24)16-15-18(2)21(27-29(12,13)23(7,8)9)19(3)17-26-28(10,11)22(4,5)6/h18-19,21H,14-17H2,1-13H3/t18-,19-,21-/m0/s1
InChIKeyYLDGEWGYUNQMNO-ZJOUEHCJSA-N
XLogP7.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.82
LogP ≤ 57.01
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

ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate
CID 154722516
(3S,4S)-4-[(S)-2-(tert-butyldimethylsiloxy)tridecyl]-3-hexyl-2-oxetanone
CID 11583592
Ethyl 4-((tert-butyldimethylsilyl)oxy)cyclohexanecarboxylate
CID 23144129
tert-Butyldimethylsilyl trans-4-[(tert-butyldimethylsilyl)oxy]cyclohexanecarboxylate
CID 91742243
(3R^*^,4S^*^)-3-Hexyl-3-(trimethylsilyl)-4-[(S^*^)-2'-(tert-butyl-dimethylsiloxy)-2'-cyclohexylethyl]-2-oxetanone
CID 10504502
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one
CID 10615212
[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate
CID 10620340
(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one
CID 10929596
(2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal
CID 11142047
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
(4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-tri(propan-2-yl)silyloxyoxan-2-one
CID 11236491
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate?
The IUPAC name of ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate (CID 134845346) is ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate.
What is the SMILES notation for ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate?
The canonical SMILES for ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate is CCOC(=O)CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate?
The InChIKey is YLDGEWGYUNQMNO-ZJOUEHCJSA-N. The full InChI is InChI=1S/C23H50O4Si2/c1-14-25-20(24)16-15-18(2)21(27-29(12,13)23(7,8)9)19(3)17-26-28(10,11)22(4,5)6/h18-19,21H,14-17H2,1-13H3/t18-,19-,21-/m0/s1.
What are the key properties of ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate?
ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate has a molecular weight of 446.82 g/mol, XLogP of 7.01, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate is sourced from PubChem (CID 134845346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).