methyl (2E,4R,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate

C22H44O4Si2 — CID 102043874

IUPACmethyl (2E,4R,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate
SMILESCOC(=O)/C=C/[C@@H](C)[C@@H](/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O4Si2/c1-18(15-16-20(23)24-8)19(26-28(11,12)22(5,6)7)14-13-17-25-27(9,10)21(2,3)4/h13-16,18-19H,17H2,1-12H3/b14-13+,16-15+/t18-,19-/m1/s1
InChIKeyQBKYNWJLRLTDOO-ONXRMIADSA-N
MW428.76 g/mol
LogP6.32
Rot. Bonds9

About methyl (2E,4R,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate

methyl (2E,4R,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate (PubChem CID 102043874) has the molecular formula C22H44O4Si2 and a molecular weight of 428.76 g/mol. Its IUPAC name is methyl (2E,4R,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,4R,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate
PubChem CID102043874
Molecular FormulaC22H44O4Si2
Molecular Weight428.76 g/mol
Exact Mass428.28
IUPAC Namemethyl (2E,4R,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate
SMILESCOC(=O)/C=C/[C@@H](C)[C@@H](/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O4Si2/c1-18(15-16-20(23)24-8)19(26-28(11,12)22(5,6)7)14-13-17-25-27(9,10)21(2,3)4/h13-16,18-19H,17H2,1-12H3/b14-13+,16-15+/t18-,19-/m1/s1
InChIKeyQBKYNWJLRLTDOO-ONXRMIADSA-N
XLogP6.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.76
LogP ≤ 56.32
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,4R,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate?
The IUPAC name of methyl (2E,4R,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate (CID 102043874) is methyl (2E,4R,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate.
What is the SMILES notation for methyl (2E,4R,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate?
The canonical SMILES for methyl (2E,4R,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate is COC(=O)/C=C/[C@@H](C)[C@@H](/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2E,4R,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate?
The InChIKey is QBKYNWJLRLTDOO-ONXRMIADSA-N. The full InChI is InChI=1S/C22H44O4Si2/c1-18(15-16-20(23)24-8)19(26-28(11,12)22(5,6)7)14-13-17-25-27(9,10)21(2,3)4/h13-16,18-19H,17H2,1-12H3/b14-13+,16-15+/t18-,19-/m1/s1.
What are the key properties of methyl (2E,4R,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate?
methyl (2E,4R,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate has a molecular weight of 428.76 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4R,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate is sourced from PubChem (CID 102043874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).