methyl (5S,6E,8Z)-5-[tert-butyl(diphenyl)silyl]oxy-11-hydroxyundeca-6,8-dienoate

C28H38O4Si — CID 101068041

IUPACmethyl (5S,6E,8Z)-5-[tert-butyl(diphenyl)silyl]oxy-11-hydroxyundeca-6,8-dienoate
SMILESCOC(=O)CCC[C@@H](/C=C/C=C\CCO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H38O4Si/c1-28(2,3)33(25-18-10-7-11-19-25,26-20-12-8-13-21-26)32-24(16-9-5-6-14-23-29)17-15-22-27(30)31-4/h5-13,16,18-21,24,29H,14-15,17,22-23H2,1-4H3/b6-5-,16-9+/t24-/m1/s1
InChIKeyMRWGBJSOWANSLH-HLGVKDJRSA-N
MW466.69 g/mol
LogP4.77
Rot. Bonds12

About methyl (5S,6E,8Z)-5-[tert-butyl(diphenyl)silyl]oxy-11-hydroxyundeca-6,8-dienoate

methyl (5S,6E,8Z)-5-[tert-butyl(diphenyl)silyl]oxy-11-hydroxyundeca-6,8-dienoate (PubChem CID 101068041) has the molecular formula C28H38O4Si and a molecular weight of 466.69 g/mol. Its IUPAC name is methyl (5S,6E,8Z)-5-[tert-butyl(diphenyl)silyl]oxy-11-hydroxyundeca-6,8-dienoate.

Molecular Properties

Compound Namemethyl (5S,6E,8Z)-5-[tert-butyl(diphenyl)silyl]oxy-11-hydroxyundeca-6,8-dienoate
PubChem CID101068041
Molecular FormulaC28H38O4Si
Molecular Weight466.69 g/mol
Exact Mass466.25
IUPAC Namemethyl (5S,6E,8Z)-5-[tert-butyl(diphenyl)silyl]oxy-11-hydroxyundeca-6,8-dienoate
SMILESCOC(=O)CCC[C@@H](/C=C/C=C\CCO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H38O4Si/c1-28(2,3)33(25-18-10-7-11-19-25,26-20-12-8-13-21-26)32-24(16-9-5-6-14-23-29)17-15-22-27(30)31-4/h5-13,16,18-21,24,29H,14-15,17,22-23H2,1-4H3/b6-5-,16-9+/t24-/m1/s1
InChIKeyMRWGBJSOWANSLH-HLGVKDJRSA-N
XLogP4.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.69
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,6E,8Z)-5-[tert-butyl(diphenyl)silyl]oxy-11-hydroxyundeca-6,8-dienoate?
The IUPAC name of methyl (5S,6E,8Z)-5-[tert-butyl(diphenyl)silyl]oxy-11-hydroxyundeca-6,8-dienoate (CID 101068041) is methyl (5S,6E,8Z)-5-[tert-butyl(diphenyl)silyl]oxy-11-hydroxyundeca-6,8-dienoate.
What is the SMILES notation for methyl (5S,6E,8Z)-5-[tert-butyl(diphenyl)silyl]oxy-11-hydroxyundeca-6,8-dienoate?
The canonical SMILES for methyl (5S,6E,8Z)-5-[tert-butyl(diphenyl)silyl]oxy-11-hydroxyundeca-6,8-dienoate is COC(=O)CCC[C@@H](/C=C/C=C\CCO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (5S,6E,8Z)-5-[tert-butyl(diphenyl)silyl]oxy-11-hydroxyundeca-6,8-dienoate?
The InChIKey is MRWGBJSOWANSLH-HLGVKDJRSA-N. The full InChI is InChI=1S/C28H38O4Si/c1-28(2,3)33(25-18-10-7-11-19-25,26-20-12-8-13-21-26)32-24(16-9-5-6-14-23-29)17-15-22-27(30)31-4/h5-13,16,18-21,24,29H,14-15,17,22-23H2,1-4H3/b6-5-,16-9+/t24-/m1/s1.
What are the key properties of methyl (5S,6E,8Z)-5-[tert-butyl(diphenyl)silyl]oxy-11-hydroxyundeca-6,8-dienoate?
methyl (5S,6E,8Z)-5-[tert-butyl(diphenyl)silyl]oxy-11-hydroxyundeca-6,8-dienoate has a molecular weight of 466.69 g/mol, XLogP of 4.77, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6E,8Z)-5-[tert-butyl(diphenyl)silyl]oxy-11-hydroxyundeca-6,8-dienoate is sourced from PubChem (CID 101068041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).