(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanal;methyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate;methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoate

C34H72O8Si3 — CID 159525447

IUPAC(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanal;methyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate;methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoate
SMILESCOC(=O)/C=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C.COC(=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C.C[C@H](C=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O3Si.C11H24O3Si.C10H22O2Si/c1-11(8-9-12(14)15-5)10-16-17(6,7)13(2,3)4;1-9(10(12)13-5)8-14-15(6,7)11(2,3)4;1-9(7-11)8-12-13(5,6)10(2,3)4/h8-9,11H,10H2,1-7H3;9H,8H2,1-7H3;7,9H,8H2,1-6H3/b9-8+;;/t11-;2*9-/m101/s1
InChIKeyMCIACNUYXFGKOB-NSXOYVBTSA-N
MW693.20 g/mol
LogP9.03
Rot. Bonds13

About (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanal;methyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate;methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoate

(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanal;methyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate;methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoate (PubChem CID 159525447) has the molecular formula C34H72O8Si3 and a molecular weight of 693.20 g/mol. Its IUPAC name is (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanal;methyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate;methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoate.

Molecular Properties

Compound Name(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanal;methyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate;methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoate
PubChem CID159525447
Molecular FormulaC34H72O8Si3
Molecular Weight693.20 g/mol
Exact Mass692.45
IUPAC Name(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanal;methyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate;methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoate
SMILESCOC(=O)/C=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C.COC(=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C.C[C@H](C=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O3Si.C11H24O3Si.C10H22O2Si/c1-11(8-9-12(14)15-5)10-16-17(6,7)13(2,3)4;1-9(10(12)13-5)8-14-15(6,7)11(2,3)4;1-9(7-11)8-12-13(5,6)10(2,3)4/h8-9,11H,10H2,1-7H3;9H,8H2,1-7H3;7,9H,8H2,1-6H3/b9-8+;;/t11-;2*9-/m101/s1
InChIKeyMCIACNUYXFGKOB-NSXOYVBTSA-N
XLogP9.03
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.20
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanal;methyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate;methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoate with MolForge

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Related Compounds

ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate
CID 24755951
methyl (E,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-2-enoate
CID 102382081
ethyl (E,4R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4-methylhept-2-enoate
CID 102482234
tert-butyl-[(E)-4-iodo-2-methylbut-3-enoxy]-dimethylsilane
CID 101405389
methyl (E,2S,3S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-2,4,6-trimethylhept-4-enoate
CID 10525186
tert-butyl-dimethyl-[(E)-2-methylpent-3-enoxy]silane
CID 121002381
(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoic acid
CID 87766399
methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoxypropanoate
CID 140509933
methyl (2E,4S,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate
CID 102043881
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutanoate
CID 11817464
1-[tert-butyl(dimethyl)silyl]oxy-2-methylpentan-3-one
CID 72819705
methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 14379848

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanal;methyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate;methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoate?
The IUPAC name of (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanal;methyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate;methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoate (CID 159525447) is (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanal;methyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate;methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoate.
What is the SMILES notation for (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanal;methyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate;methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoate?
The canonical SMILES for (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanal;methyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate;methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoate is COC(=O)/C=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C.COC(=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C.C[C@H](C=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanal;methyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate;methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoate?
The InChIKey is MCIACNUYXFGKOB-NSXOYVBTSA-N. The full InChI is InChI=1S/C13H26O3Si.C11H24O3Si.C10H22O2Si/c1-11(8-9-12(14)15-5)10-16-17(6,7)13(2,3)4;1-9(10(12)13-5)8-14-15(6,7)11(2,3)4;1-9(7-11)8-12-13(5,6)10(2,3)4/h8-9,11H,10H2,1-7H3;9H,8H2,1-7H3;7,9H,8H2,1-6H3/b9-8+;;/t11-;2*9-/m101/s1.
What are the key properties of (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanal;methyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate;methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoate?
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanal;methyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate;methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoate has a molecular weight of 693.20 g/mol, XLogP of 9.03, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanal;methyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate;methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoate is sourced from PubChem (CID 159525447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).