methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate

C17H34O3Si — CID 139623985

IUPACmethyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate
SMILESCOC(=O)C[C@@H](C)[C@H](CC=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O3Si/c1-13(2)10-11-15(14(3)12-16(18)19-7)20-21(8,9)17(4,5)6/h10,14-15H,11-12H2,1-9H3/t14-,15+/m1/s1
InChIKeyYONYVIFXZQRFEG-CABCVRRESA-N
MW314.54 g/mol
LogP4.93
Rot. Bonds7

About methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate

methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate (PubChem CID 139623985) has the molecular formula C17H34O3Si and a molecular weight of 314.54 g/mol. Its IUPAC name is methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate
PubChem CID139623985
Molecular FormulaC17H34O3Si
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Namemethyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate
SMILESCOC(=O)C[C@@H](C)[C@H](CC=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O3Si/c1-13(2)10-11-15(14(3)12-16(18)19-7)20-21(8,9)17(4,5)6/h10,14-15H,11-12H2,1-9H3/t14-,15+/m1/s1
InChIKeyYONYVIFXZQRFEG-CABCVRRESA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate?
The IUPAC name of methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate (CID 139623985) is methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate.
What is the SMILES notation for methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate?
The canonical SMILES for methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate is COC(=O)C[C@@H](C)[C@H](CC=C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate?
The InChIKey is YONYVIFXZQRFEG-CABCVRRESA-N. The full InChI is InChI=1S/C17H34O3Si/c1-13(2)10-11-15(14(3)12-16(18)19-7)20-21(8,9)17(4,5)6/h10,14-15H,11-12H2,1-9H3/t14-,15+/m1/s1.
What are the key properties of methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate?
methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate has a molecular weight of 314.54 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate is sourced from PubChem (CID 139623985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).