methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-trihydroxy-19-methylicosa-4,8,10,12,14,16-hexaenoate

C22H32O5 — CID 70682371

IUPACmethyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-trihydroxy-19-methylicosa-4,8,10,12,14,16-hexaenoate
SMILESCOC(=O)CC/C=C/[C@@H](O)C/C=C/C=C/C=C/C=C/C=C/[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C22H32O5/c1-19(18-23)21(25)16-11-9-7-5-3-4-6-8-10-14-20(24)15-12-13-17-22(26)27-2/h3-12,15-16,19-21,23-25H,13-14,17-18H2,1-2H3/b5-3+,6-4+,9-7+,10-8+,15-12+,16-11+/t19-,20-,21+/m0/s1
InChIKeyBIYNTKOCLUJCQH-YMPGKOBNSA-N
MW376.49 g/mol
LogP3.02
Rot. Bonds13

About methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-trihydroxy-19-methylicosa-4,8,10,12,14,16-hexaenoate

methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-trihydroxy-19-methylicosa-4,8,10,12,14,16-hexaenoate (PubChem CID 70682371) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-trihydroxy-19-methylicosa-4,8,10,12,14,16-hexaenoate.

Molecular Properties

Compound Namemethyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-trihydroxy-19-methylicosa-4,8,10,12,14,16-hexaenoate
PubChem CID70682371
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Namemethyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-trihydroxy-19-methylicosa-4,8,10,12,14,16-hexaenoate
SMILESCOC(=O)CC/C=C/[C@@H](O)C/C=C/C=C/C=C/C=C/C=C/[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C22H32O5/c1-19(18-23)21(25)16-11-9-7-5-3-4-6-8-10-14-20(24)15-12-13-17-22(26)27-2/h3-12,15-16,19-21,23-25H,13-14,17-18H2,1-2H3/b5-3+,6-4+,9-7+,10-8+,15-12+,16-11+/t19-,20-,21+/m0/s1
InChIKeyBIYNTKOCLUJCQH-YMPGKOBNSA-N
XLogP3.02
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-trihydroxy-19-methylicosa-4,8,10,12,14,16-hexaenoate?
The IUPAC name of methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-trihydroxy-19-methylicosa-4,8,10,12,14,16-hexaenoate (CID 70682371) is methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-trihydroxy-19-methylicosa-4,8,10,12,14,16-hexaenoate.
What is the SMILES notation for methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-trihydroxy-19-methylicosa-4,8,10,12,14,16-hexaenoate?
The canonical SMILES for methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-trihydroxy-19-methylicosa-4,8,10,12,14,16-hexaenoate is COC(=O)CC/C=C/[C@@H](O)C/C=C/C=C/C=C/C=C/C=C/[C@@H](O)[C@@H](C)CO.
What is the InChIKey of methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-trihydroxy-19-methylicosa-4,8,10,12,14,16-hexaenoate?
The InChIKey is BIYNTKOCLUJCQH-YMPGKOBNSA-N. The full InChI is InChI=1S/C22H32O5/c1-19(18-23)21(25)16-11-9-7-5-3-4-6-8-10-14-20(24)15-12-13-17-22(26)27-2/h3-12,15-16,19-21,23-25H,13-14,17-18H2,1-2H3/b5-3+,6-4+,9-7+,10-8+,15-12+,16-11+/t19-,20-,21+/m0/s1.
What are the key properties of methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-trihydroxy-19-methylicosa-4,8,10,12,14,16-hexaenoate?
methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-trihydroxy-19-methylicosa-4,8,10,12,14,16-hexaenoate has a molecular weight of 376.49 g/mol, XLogP of 3.02, 13 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,14E,16E,18R,19S)-6,18,20-trihydroxy-19-methylicosa-4,8,10,12,14,16-hexaenoate is sourced from PubChem (CID 70682371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).