ethyl 3-[(2S,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]propanoate

C24H50O5Si2 — CID 102528564

IUPACethyl 3-[(2S,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C
InChIInChI=1S/C24H50O5Si2/c1-13-26-22(25)15-14-19-18(2)16-20(29-31(11,12)24(6,7)8)21(28-19)17-27-30(9,10)23(3,4)5/h18-21H,13-17H2,1-12H3/t18-,19-,20-,21+/m0/s1
InChIKeyJQOBGXYOAWSPDI-XSDIEEQYSA-N
MW474.83 g/mol
LogP6.54
Rot. Bonds9

About ethyl 3-[(2S,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]propanoate

ethyl 3-[(2S,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]propanoate (PubChem CID 102528564) has the molecular formula C24H50O5Si2 and a molecular weight of 474.83 g/mol. Its IUPAC name is ethyl 3-[(2S,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2S,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]propanoate
PubChem CID102528564
Molecular FormulaC24H50O5Si2
Molecular Weight474.83 g/mol
Exact Mass474.32
IUPAC Nameethyl 3-[(2S,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C
InChIInChI=1S/C24H50O5Si2/c1-13-26-22(25)15-14-19-18(2)16-20(29-31(11,12)24(6,7)8)21(28-19)17-27-30(9,10)23(3,4)5/h18-21H,13-17H2,1-12H3/t18-,19-,20-,21+/m0/s1
InChIKeyJQOBGXYOAWSPDI-XSDIEEQYSA-N
XLogP6.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.83
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[(2S,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]propanoate with MolForge

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Related Compounds

ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate
CID 154722516
methyl (3R)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylbutanoate
CID 101383532
methyl (3S)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylbutanoate
CID 101383533
methyl (3R)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]butanoate
CID 101383534
methyl (3S)-5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylpentanoate
CID 101383536
methyl (3R)-5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylpentanoate
CID 101383537
4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate
CID 102392250
(6R)-6-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-6-butyloxan-2-one
CID 134975017
methyl (3S)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]butanoate
CID 135001185
Glycerol, 2-hexadecanoate, DTBS
CID 523757
Glycerol, mono-(14-methyleicosanoate), bis-TMS
CID 91747626
Glycerol, mono-(14-methylheptadecanoate), bis-TMS
CID 91747627

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]propanoate?
The IUPAC name of 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) is ethyl 3-[(2S,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2S,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2S,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]propanoate is CCOC(=O)CC[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C.
What is the InChIKey of ethyl 3-[(2S,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]propanoate?
The InChIKey is JQOBGXYOAWSPDI-XSDIEEQYSA-N. The full InChI is InChI=1S/C24H50O5Si2/c1-13-26-22(25)15-14-19-18(2)16-20(29-31(11,12)24(6,7)8)21(28-19)17-27-30(9,10)23(3,4)5/h18-21H,13-17H2,1-12H3/t18-,19-,20-,21+/m0/s1.
What are the key properties of ethyl 3-[(2S,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]propanoate?
ethyl 3-[(2S,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]propanoate has a molecular weight of 474.83 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]propanoate is sourced from PubChem (CID 102528564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).