methyl (E,5S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-8-oxooct-2-enoate

C18H34O4Si — CID 11002397

IUPACmethyl (E,5S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-8-oxooct-2-enoate
SMILESCOC(=O)/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O
InChIInChI=1S/C18H34O4Si/c1-13(11-16(20)21-7)10-14(2)17(15(3)12-19)22-23(8,9)18(4,5)6/h11-12,14-15,17H,10H2,1-9H3/b13-11+/t14-,15+,17+/m0/s1
InChIKeyLYJGTWDNLWCUQS-QPFFFOLQSA-N
MW342.55 g/mol
LogP4.36
Rot. Bonds8

About methyl (E,5S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-8-oxooct-2-enoate

methyl (E,5S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-8-oxooct-2-enoate (PubChem CID 11002397) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is methyl (E,5S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-8-oxooct-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-8-oxooct-2-enoate
PubChem CID11002397
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Namemethyl (E,5S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-8-oxooct-2-enoate
SMILESCOC(=O)/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O
InChIInChI=1S/C18H34O4Si/c1-13(11-16(20)21-7)10-14(2)17(15(3)12-19)22-23(8,9)18(4,5)6/h11-12,14-15,17H,10H2,1-9H3/b13-11+/t14-,15+,17+/m0/s1
InChIKeyLYJGTWDNLWCUQS-QPFFFOLQSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-8-oxooct-2-enoate?
The IUPAC name of methyl (E,5S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-8-oxooct-2-enoate (CID 11002397) is methyl (E,5S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-8-oxooct-2-enoate.
What is the SMILES notation for methyl (E,5S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-8-oxooct-2-enoate?
The canonical SMILES for methyl (E,5S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-8-oxooct-2-enoate is COC(=O)/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O.
What is the InChIKey of methyl (E,5S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-8-oxooct-2-enoate?
The InChIKey is LYJGTWDNLWCUQS-QPFFFOLQSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-13(11-16(20)21-7)10-14(2)17(15(3)12-19)22-23(8,9)18(4,5)6/h11-12,14-15,17H,10H2,1-9H3/b13-11+/t14-,15+,17+/m0/s1.
What are the key properties of methyl (E,5S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-8-oxooct-2-enoate?
methyl (E,5S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-8-oxooct-2-enoate has a molecular weight of 342.55 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-8-oxooct-2-enoate is sourced from PubChem (CID 11002397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).