methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate

C21H40O4Si — CID 25199404

IUPACmethyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate
SMILESCCCCC/C=C/C=C/[C@@H](C[C@H](O)CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O4Si/c1-8-9-10-11-12-13-14-15-19(16-18(22)17-20(23)24-5)25-26(6,7)21(2,3)4/h12-15,18-19,22H,8-11,16-17H2,1-7H3/b13-12+,15-14+/t18-,19-/m0/s1
InChIKeyPRMJRDNPNCNSQO-STFGHXIISA-N
MW384.63 g/mol
LogP5.38
Rot. Bonds12

About methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate

methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate (PubChem CID 25199404) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate.

Molecular Properties

Compound Namemethyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate
PubChem CID25199404
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Namemethyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate
SMILESCCCCC/C=C/C=C/[C@@H](C[C@H](O)CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O4Si/c1-8-9-10-11-12-13-14-15-19(16-18(22)17-20(23)24-5)25-26(6,7)21(2,3)4/h12-15,18-19,22H,8-11,16-17H2,1-7H3/b13-12+,15-14+/t18-,19-/m0/s1
InChIKeyPRMJRDNPNCNSQO-STFGHXIISA-N
XLogP5.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate?
The IUPAC name of methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate (CID 25199404) is methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate.
What is the SMILES notation for methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate?
The canonical SMILES for methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate is CCCCC/C=C/C=C/[C@@H](C[C@H](O)CC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate?
The InChIKey is PRMJRDNPNCNSQO-STFGHXIISA-N. The full InChI is InChI=1S/C21H40O4Si/c1-8-9-10-11-12-13-14-15-19(16-18(22)17-20(23)24-5)25-26(6,7)21(2,3)4/h12-15,18-19,22H,8-11,16-17H2,1-7H3/b13-12+,15-14+/t18-,19-/m0/s1.
What are the key properties of methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate?
methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate has a molecular weight of 384.63 g/mol, XLogP of 5.38, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate is sourced from PubChem (CID 25199404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).