methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate

C21H44O4Si2 — CID 23730578

IUPACmethyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O4Si2/c1-13-17(24-26(9,10)20(2,3)4)18(15-14-16-19(22)23-8)25-27(11,12)21(5,6)7/h13,17-18H,1,14-16H2,2-12H3/t17-,18+/m1/s1
InChIKeyQYBXZOVETTYPRB-MSOLQXFVSA-N
MW416.75 g/mol
LogP6.30
Rot. Bonds10

About methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate

methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate (PubChem CID 23730578) has the molecular formula C21H44O4Si2 and a molecular weight of 416.75 g/mol. Its IUPAC name is methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate.

Molecular Properties

Compound Namemethyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate
PubChem CID23730578
Molecular FormulaC21H44O4Si2
Molecular Weight416.75 g/mol
Exact Mass416.28
IUPAC Namemethyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O4Si2/c1-13-17(24-26(9,10)20(2,3)4)18(15-14-16-19(22)23-8)25-27(11,12)21(5,6)7/h13,17-18H,1,14-16H2,2-12H3/t17-,18+/m1/s1
InChIKeyQYBXZOVETTYPRB-MSOLQXFVSA-N
XLogP6.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.75
LogP ≤ 56.30
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate?
The IUPAC name of methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate (CID 23730578) is methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate.
What is the SMILES notation for methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate?
The canonical SMILES for methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate?
The InChIKey is QYBXZOVETTYPRB-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H44O4Si2/c1-13-17(24-26(9,10)20(2,3)4)18(15-14-16-19(22)23-8)25-27(11,12)21(5,6)7/h13,17-18H,1,14-16H2,2-12H3/t17-,18+/m1/s1.
What are the key properties of methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate?
methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate has a molecular weight of 416.75 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate is sourced from PubChem (CID 23730578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).