methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyl-8-phenyloct-2-enoate

C22H36O4Si — CID 11101270

IUPACmethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyl-8-phenyloct-2-enoate
SMILESCOC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CC(O)c1ccccc1
InChIInChI=1S/C22H36O4Si/c1-17(16-19(23)18-12-9-8-10-13-18)20(14-11-15-21(24)25-5)26-27(6,7)22(2,3)4/h8-13,15,17,19-20,23H,14,16H2,1-7H3/b15-11+/t17-,19?,20+/m1/s1
InChIKeyXRXRCXOQPIRLFR-LGNQCDPKSA-N
MW392.61 g/mol
LogP5.26
Rot. Bonds9

About methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyl-8-phenyloct-2-enoate

methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyl-8-phenyloct-2-enoate (PubChem CID 11101270) has the molecular formula C22H36O4Si and a molecular weight of 392.61 g/mol. Its IUPAC name is methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyl-8-phenyloct-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyl-8-phenyloct-2-enoate
PubChem CID11101270
Molecular FormulaC22H36O4Si
Molecular Weight392.61 g/mol
Exact Mass392.24
IUPAC Namemethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyl-8-phenyloct-2-enoate
SMILESCOC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CC(O)c1ccccc1
InChIInChI=1S/C22H36O4Si/c1-17(16-19(23)18-12-9-8-10-13-18)20(14-11-15-21(24)25-5)26-27(6,7)22(2,3)4/h8-13,15,17,19-20,23H,14,16H2,1-7H3/b15-11+/t17-,19?,20+/m1/s1
InChIKeyXRXRCXOQPIRLFR-LGNQCDPKSA-N
XLogP5.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyl-8-phenyloct-2-enoate?
The IUPAC name of methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyl-8-phenyloct-2-enoate (CID 11101270) is methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyl-8-phenyloct-2-enoate.
What is the SMILES notation for methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyl-8-phenyloct-2-enoate?
The canonical SMILES for methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyl-8-phenyloct-2-enoate is COC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CC(O)c1ccccc1.
What is the InChIKey of methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyl-8-phenyloct-2-enoate?
The InChIKey is XRXRCXOQPIRLFR-LGNQCDPKSA-N. The full InChI is InChI=1S/C22H36O4Si/c1-17(16-19(23)18-12-9-8-10-13-18)20(14-11-15-21(24)25-5)26-27(6,7)22(2,3)4/h8-13,15,17,19-20,23H,14,16H2,1-7H3/b15-11+/t17-,19?,20+/m1/s1.
What are the key properties of methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyl-8-phenyloct-2-enoate?
methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyl-8-phenyloct-2-enoate has a molecular weight of 392.61 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyl-8-phenyloct-2-enoate is sourced from PubChem (CID 11101270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).