methyl (E,7S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-phenylmethoxydodec-5-enoate

C26H44O5Si — CID 11374703

IUPACmethyl (E,7S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-phenylmethoxydodec-5-enoate
SMILESCCC[C@@H](OCc1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/CCCC(=O)OC
InChIInChI=1S/C26H44O5Si/c1-8-15-23(30-20-21-16-11-9-12-17-21)25(31-32(6,7)26(2,3)4)22(27)18-13-10-14-19-24(28)29-5/h9,11-13,16-18,22-23,25,27H,8,10,14-15,19-20H2,1-7H3/b18-13+/t22-,23+,25-/m0/s1
InChIKeyZQHMCRNGMWPGRJ-YIPXFULBSA-N
MW464.72 g/mol
LogP6.02
Rot. Bonds14

About methyl (E,7S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-phenylmethoxydodec-5-enoate

methyl (E,7S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-phenylmethoxydodec-5-enoate (PubChem CID 11374703) has the molecular formula C26H44O5Si and a molecular weight of 464.72 g/mol. Its IUPAC name is methyl (E,7S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-phenylmethoxydodec-5-enoate.

Molecular Properties

Compound Namemethyl (E,7S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-phenylmethoxydodec-5-enoate
PubChem CID11374703
Molecular FormulaC26H44O5Si
Molecular Weight464.72 g/mol
Exact Mass464.30
IUPAC Namemethyl (E,7S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-phenylmethoxydodec-5-enoate
SMILESCCC[C@@H](OCc1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/CCCC(=O)OC
InChIInChI=1S/C26H44O5Si/c1-8-15-23(30-20-21-16-11-9-12-17-21)25(31-32(6,7)26(2,3)4)22(27)18-13-10-14-19-24(28)29-5/h9,11-13,16-18,22-23,25,27H,8,10,14-15,19-20H2,1-7H3/b18-13+/t22-,23+,25-/m0/s1
InChIKeyZQHMCRNGMWPGRJ-YIPXFULBSA-N
XLogP6.02
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E,7S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-phenylmethoxydodec-5-enoate?
The IUPAC name of methyl (E,7S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-phenylmethoxydodec-5-enoate (CID 11374703) is methyl (E,7S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-phenylmethoxydodec-5-enoate.
What is the SMILES notation for methyl (E,7S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-phenylmethoxydodec-5-enoate?
The canonical SMILES for methyl (E,7S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-phenylmethoxydodec-5-enoate is CCC[C@@H](OCc1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/CCCC(=O)OC.
What is the InChIKey of methyl (E,7S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-phenylmethoxydodec-5-enoate?
The InChIKey is ZQHMCRNGMWPGRJ-YIPXFULBSA-N. The full InChI is InChI=1S/C26H44O5Si/c1-8-15-23(30-20-21-16-11-9-12-17-21)25(31-32(6,7)26(2,3)4)22(27)18-13-10-14-19-24(28)29-5/h9,11-13,16-18,22-23,25,27H,8,10,14-15,19-20H2,1-7H3/b18-13+/t22-,23+,25-/m0/s1.
What are the key properties of methyl (E,7S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-phenylmethoxydodec-5-enoate?
methyl (E,7S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-phenylmethoxydodec-5-enoate has a molecular weight of 464.72 g/mol, XLogP of 6.02, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,7S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-phenylmethoxydodec-5-enoate is sourced from PubChem (CID 11374703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).