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

C20H36O4Si — CID 11245607

IUPACmethyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
SMILESC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C/C=C(\C)C(=O)OC
InChIInChI=1S/C20H36O4Si/c1-11-14(2)18(24-25(9,10)20(5,6)7)16(4)17(21)13-12-15(3)19(22)23-8/h11-12,16,18H,13H2,1-10H3/b14-11+,15-12+/t16-,18+/m0/s1
InChIKeyUCUAQNXUCHPHIJ-KXMOCTPBSA-N
MW368.59 g/mol
LogP5.06
Rot. Bonds8

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

methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate (PubChem CID 11245607) has the molecular formula C20H36O4Si and a molecular weight of 368.59 g/mol. Its IUPAC name is methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate.

Molecular Properties

Compound Namemethyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
PubChem CID11245607
Molecular FormulaC20H36O4Si
Molecular Weight368.59 g/mol
Exact Mass368.24
IUPAC Namemethyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
SMILESC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C/C=C(\C)C(=O)OC
InChIInChI=1S/C20H36O4Si/c1-11-14(2)18(24-25(9,10)20(5,6)7)16(4)17(21)13-12-15(3)19(22)23-8/h11-12,16,18H,13H2,1-10H3/b14-11+,15-12+/t16-,18+/m0/s1
InChIKeyUCUAQNXUCHPHIJ-KXMOCTPBSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.59
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate?
The IUPAC name of methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate (CID 11245607) is methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate.
What is the SMILES notation for methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate?
The canonical SMILES for methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate is C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C/C=C(\C)C(=O)OC.
What is the InChIKey of methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate?
The InChIKey is UCUAQNXUCHPHIJ-KXMOCTPBSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-11-14(2)18(24-25(9,10)20(5,6)7)16(4)17(21)13-12-15(3)19(22)23-8/h11-12,16,18H,13H2,1-10H3/b14-11+,15-12+/t16-,18+/m0/s1.
What are the key properties of methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate?
methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate has a molecular weight of 368.59 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate is sourced from PubChem (CID 11245607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).