methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-trimethylsilyloxypropoxymethyl)hexanoate

C28H61O6Si3+ — CID 135009712

IUPACmethyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-trimethylsilyloxypropoxymethyl)hexanoate
SMILESCOC(=O)C[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@H]([CH+]OCCCO[Si](C)(C)C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H61O6Si3/c1-27(2,3)36(11,12)33-20-16-24(22-26(29)30-7)25(17-21-34-37(13,14)28(4,5)6)23-31-18-15-19-32-35(8,9)10/h23-25H,15-22H2,1-14H3/q+1/t24-,25+/m1/s1
InChIKeyAYAIVBINUJPHAZ-RPBOFIJWSA-N
MW578.05 g/mol
LogP8.03
Rot. Bonds18

About methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-trimethylsilyloxypropoxymethyl)hexanoate

methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-trimethylsilyloxypropoxymethyl)hexanoate (PubChem CID 135009712) has the molecular formula C28H61O6Si3+ and a molecular weight of 578.05 g/mol. Its IUPAC name is methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-trimethylsilyloxypropoxymethyl)hexanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-trimethylsilyloxypropoxymethyl)hexanoate
PubChem CID135009712
Molecular FormulaC28H61O6Si3+
Molecular Weight578.05 g/mol
Exact Mass577.38
IUPAC Namemethyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-trimethylsilyloxypropoxymethyl)hexanoate
SMILESCOC(=O)C[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@H]([CH+]OCCCO[Si](C)(C)C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H61O6Si3/c1-27(2,3)36(11,12)33-20-16-24(22-26(29)30-7)25(17-21-34-37(13,14)28(4,5)6)23-31-18-15-19-32-35(8,9)10/h23-25H,15-22H2,1-14H3/q+1/t24-,25+/m1/s1
InChIKeyAYAIVBINUJPHAZ-RPBOFIJWSA-N
XLogP8.03
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.05
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1,3-dioxan-2-yl)hexanoate
CID 24814757
methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-trimethylsilyl-1,3-dioxan-1-ium-2-yl)hexanoate
CID 135009711
3-[4-[[Dimethyl(propan-2-yl)silyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-methylhexanoate
CID 57981655
6-O-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl] 1-O-(2-methylpropyl) 2,2,4,5-tetramethylhexanedioate
CID 60032804
1-O-tert-butyl 5-O-[3-tris(trimethylsilyloxy)silylpropyl] 2-ethyl-4-methylpentanedioate
CID 60125293
Diethyl 2,3-bis(trimethylsilyl)butanedioate;diethyl 2-butan-2-yl-3-methylbutanedioate
CID 87500443
1-O-butyl 5-O-methyl (3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pentanedioate
CID 88252818
1-O-butyl 5-O-ethyl (3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pentanedioate
CID 89348221
diethyl 2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]propanedioate
CID 141451360
3-[Dimethyl(trimethylsilyloxy)silyl]propyl 2-ethyl-2,4,4-trimethyl-5-methylperoxypentanoate
CID 156686334
Methyl 5-[tert-butyl-[[tert-butyl(dimethyl)silyl]oxymethyl]-methylsilyl]oxy-4-methylpentanoate
CID 156726762
Ethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylpentanoate
CID 156726779

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-trimethylsilyloxypropoxymethyl)hexanoate?
The IUPAC name of methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-trimethylsilyloxypropoxymethyl)hexanoate (CID 135009712) is methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-trimethylsilyloxypropoxymethyl)hexanoate.
What is the SMILES notation for methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-trimethylsilyloxypropoxymethyl)hexanoate?
The canonical SMILES for methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-trimethylsilyloxypropoxymethyl)hexanoate is COC(=O)C[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@H]([CH+]OCCCO[Si](C)(C)C)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-trimethylsilyloxypropoxymethyl)hexanoate?
The InChIKey is AYAIVBINUJPHAZ-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H61O6Si3/c1-27(2,3)36(11,12)33-20-16-24(22-26(29)30-7)25(17-21-34-37(13,14)28(4,5)6)23-31-18-15-19-32-35(8,9)10/h23-25H,15-22H2,1-14H3/q+1/t24-,25+/m1/s1.
What are the key properties of methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-trimethylsilyloxypropoxymethyl)hexanoate?
methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-trimethylsilyloxypropoxymethyl)hexanoate has a molecular weight of 578.05 g/mol, XLogP of 8.03, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-trimethylsilyloxypropoxymethyl)hexanoate is sourced from PubChem (CID 135009712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).