methyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate

C27H40O3Si — CID 102512037

IUPACmethyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate
SMILESCOC(=O)[C@@H](C)C[C@H](C)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H40O3Si/c1-21(19-23(3)26(28)29-7)18-22(2)20-30-31(27(4,5)6,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,21-23H,18-20H2,1-7H3/t21-,22-,23+/m1/s1
InChIKeyGLVBLGDGRGOUIL-ZLNRFVROSA-N
MW440.70 g/mol
LogP5.42
Rot. Bonds10

About methyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate

methyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate (PubChem CID 102512037) has the molecular formula C27H40O3Si and a molecular weight of 440.70 g/mol. Its IUPAC name is methyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate.

Molecular Properties

Compound Namemethyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate
PubChem CID102512037
Molecular FormulaC27H40O3Si
Molecular Weight440.70 g/mol
Exact Mass440.27
IUPAC Namemethyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate
SMILESCOC(=O)[C@@H](C)C[C@H](C)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H40O3Si/c1-21(19-23(3)26(28)29-7)18-22(2)20-30-31(27(4,5)6,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,21-23H,18-20H2,1-7H3/t21-,22-,23+/m1/s1
InChIKeyGLVBLGDGRGOUIL-ZLNRFVROSA-N
XLogP5.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.70
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-methylpentanoate
CID 11553115
(2R,4S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptan-1-ol
CID 132558516
tert-butyl-[(2R,4R,6R,8S,10S,12S,14S)-15-(methoxymethoxy)-2,4,6,8,10,12,14-heptamethylpentadecoxy]-diphenylsilane
CID 134846014
(3S,5R)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexan-1-ol
CID 14704794
methyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]butanoate
CID 53492893
(E,6R,8R)-9-[tert-butyl(diphenyl)silyl]oxy-6,8-dimethylnon-3-en-2-one
CID 71608924
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-1-ol
CID 11771817
5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-3-oxopentanoic acid
CID 22100308
benzyl (2R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 45142389
3-[tert-butyl(diphenyl)silyl]oxy-2-(methylamino)propanoic acid
CID 86196394
(2S,4S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-6-methylheptane-1,2-diol
CID 71514828
tert-butyl-(3-iodo-2-methylpropoxy)-diphenylsilane
CID 14262200

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate?
The IUPAC name of methyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate (CID 102512037) is methyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate.
What is the SMILES notation for methyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate?
The canonical SMILES for methyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate is COC(=O)[C@@H](C)C[C@H](C)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate?
The InChIKey is GLVBLGDGRGOUIL-ZLNRFVROSA-N. The full InChI is InChI=1S/C27H40O3Si/c1-21(19-23(3)26(28)29-7)18-22(2)20-30-31(27(4,5)6,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,21-23H,18-20H2,1-7H3/t21-,22-,23+/m1/s1.
What are the key properties of methyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate?
methyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate has a molecular weight of 440.70 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate is sourced from PubChem (CID 102512037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).