methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20,22-trihydroxy-21-methyldocosa-4,8,10,12,16,18-hexaenoate

C24H36O5 — CID 70686598

IUPACmethyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20,22-trihydroxy-21-methyldocosa-4,8,10,12,16,18-hexaenoate
SMILESCOC(=O)CC/C=C/[C@@H](O)C/C=C/C=C/C=C/CC/C=C/C=C/[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C24H36O5/c1-21(20-25)23(27)18-13-11-9-7-5-3-4-6-8-10-12-16-22(26)17-14-15-19-24(28)29-2/h3-4,6,8-14,17-18,21-23,25-27H,5,7,15-16,19-20H2,1-2H3/b4-3+,8-6+,11-9+,12-10+,17-14+,18-13+/t21-,22-,23+/m0/s1
InChIKeyTUNKITZONCPWBB-XRSCQFEHSA-N
MW404.55 g/mol
LogP3.80
Rot. Bonds15

About methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20,22-trihydroxy-21-methyldocosa-4,8,10,12,16,18-hexaenoate

methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20,22-trihydroxy-21-methyldocosa-4,8,10,12,16,18-hexaenoate (PubChem CID 70686598) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20,22-trihydroxy-21-methyldocosa-4,8,10,12,16,18-hexaenoate.

Molecular Properties

Compound Namemethyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20,22-trihydroxy-21-methyldocosa-4,8,10,12,16,18-hexaenoate
PubChem CID70686598
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Namemethyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20,22-trihydroxy-21-methyldocosa-4,8,10,12,16,18-hexaenoate
SMILESCOC(=O)CC/C=C/[C@@H](O)C/C=C/C=C/C=C/CC/C=C/C=C/[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C24H36O5/c1-21(20-25)23(27)18-13-11-9-7-5-3-4-6-8-10-12-16-22(26)17-14-15-19-24(28)29-2/h3-4,6,8-14,17-18,21-23,25-27H,5,7,15-16,19-20H2,1-2H3/b4-3+,8-6+,11-9+,12-10+,17-14+,18-13+/t21-,22-,23+/m0/s1
InChIKeyTUNKITZONCPWBB-XRSCQFEHSA-N
XLogP3.80
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20,22-trihydroxy-21-methyldocosa-4,8,10,12,16,18-hexaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20,22-trihydroxy-21-methyldocosa-4,8,10,12,16,18-hexaenoate?
The IUPAC name of methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20,22-trihydroxy-21-methyldocosa-4,8,10,12,16,18-hexaenoate (CID 70686598) is methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20,22-trihydroxy-21-methyldocosa-4,8,10,12,16,18-hexaenoate.
What is the SMILES notation for methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20,22-trihydroxy-21-methyldocosa-4,8,10,12,16,18-hexaenoate?
The canonical SMILES for methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20,22-trihydroxy-21-methyldocosa-4,8,10,12,16,18-hexaenoate is COC(=O)CC/C=C/[C@@H](O)C/C=C/C=C/C=C/CC/C=C/C=C/[C@@H](O)[C@@H](C)CO.
What is the InChIKey of methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20,22-trihydroxy-21-methyldocosa-4,8,10,12,16,18-hexaenoate?
The InChIKey is TUNKITZONCPWBB-XRSCQFEHSA-N. The full InChI is InChI=1S/C24H36O5/c1-21(20-25)23(27)18-13-11-9-7-5-3-4-6-8-10-12-16-22(26)17-14-15-19-24(28)29-2/h3-4,6,8-14,17-18,21-23,25-27H,5,7,15-16,19-20H2,1-2H3/b4-3+,8-6+,11-9+,12-10+,17-14+,18-13+/t21-,22-,23+/m0/s1.
What are the key properties of methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20,22-trihydroxy-21-methyldocosa-4,8,10,12,16,18-hexaenoate?
methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20,22-trihydroxy-21-methyldocosa-4,8,10,12,16,18-hexaenoate has a molecular weight of 404.55 g/mol, XLogP of 3.80, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20,22-trihydroxy-21-methyldocosa-4,8,10,12,16,18-hexaenoate is sourced from PubChem (CID 70686598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).