methyl (E,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-2-enoate

C13H26O4Si — CID 25171275

IUPACmethyl (E,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O
InChIInChI=1S/C13H26O4Si/c1-10(14)11(8-9-12(15)16-5)17-18(6,7)13(2,3)4/h8-11,14H,1-7H3/b9-8+/t10-,11+/m1/s1
InChIKeyGTBMSLLLQACEJU-OJLMFNQTSA-N
MW274.43 g/mol
LogP2.49
Rot. Bonds5

About methyl (E,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-2-enoate

methyl (E,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-2-enoate (PubChem CID 25171275) has the molecular formula C13H26O4Si and a molecular weight of 274.43 g/mol. Its IUPAC name is methyl (E,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-2-enoate
PubChem CID25171275
Molecular FormulaC13H26O4Si
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Namemethyl (E,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O
InChIInChI=1S/C13H26O4Si/c1-10(14)11(8-9-12(15)16-5)17-18(6,7)13(2,3)4/h8-11,14H,1-7H3/b9-8+/t10-,11+/m1/s1
InChIKeyGTBMSLLLQACEJU-OJLMFNQTSA-N
XLogP2.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10084653
Diethyl-(4S,5-bis(hydroxy)-2,6-octadienedioate
CID 5468985
(4S,8-diacetyloxy-2,6-octadiene
CID 5468986
Ethyl-(4S,6-octadienoate
CID 5468988
Methyl (2E)(4S)-6-hydroxy-5,5-dimethyl-4-(1,1,2,2-tetramethyl-1-silapropoxy)hex-2-enoate
CID 10935552
Ethyl (4R*,5R*)-(E)-4-hydroxy-5-(tert-butyldimethylsilyl)oxy-2-hexenoate
CID 11493008
(E)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 12723171
diethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedioate
CID 10838660
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3-dihydropyran-6-one
CID 10955748
(R,E)-5-((tert-butyldimethylsilyl)oxy)hex-2-enoic acid
CID 10955805
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 11097260
(S,E)-5-((tert-butyldimethylsilyl)oxy)hex-2-enoic acid
CID 11149233

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-2-enoate?
The IUPAC name of methyl (E,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-2-enoate (CID 25171275) is methyl (E,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-2-enoate.
What is the SMILES notation for methyl (E,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-2-enoate?
The canonical SMILES for methyl (E,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-2-enoate is COC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O.
What is the InChIKey of methyl (E,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-2-enoate?
The InChIKey is GTBMSLLLQACEJU-OJLMFNQTSA-N. The full InChI is InChI=1S/C13H26O4Si/c1-10(14)11(8-9-12(15)16-5)17-18(6,7)13(2,3)4/h8-11,14H,1-7H3/b9-8+/t10-,11+/m1/s1.
What are the key properties of methyl (E,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-2-enoate?
methyl (E,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-2-enoate has a molecular weight of 274.43 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-2-enoate is sourced from PubChem (CID 25171275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).