methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20-dihydroxy-22-[(4-methoxyphenyl)methoxy]-21-methyldocosa-4,8,10,12,16,18-hexaenoate

C32H44O6 — CID 70686599

IUPACmethyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20-dihydroxy-22-[(4-methoxyphenyl)methoxy]-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)COCc1ccc(OC)cc1
InChIInChI=1S/C32H44O6/c1-27(25-38-26-28-21-23-30(36-2)24-22-28)31(34)19-14-12-10-8-6-4-5-7-9-11-13-17-29(33)18-15-16-20-32(35)37-3/h4-5,7,9-15,18-19,21-24,27,29,31,33-34H,6,8,16-17,20,25-26H2,1-3H3/b5-4+,9-7+,12-10+,13-11+,18-15+,19-14+/t27-,29-,31+/m0/s1
InChIKeyFFYIFXAGLSHJRZ-XYDXQOJKSA-N
MW524.70 g/mol
LogP6.03
Rot. Bonds19

About methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20-dihydroxy-22-[(4-methoxyphenyl)methoxy]-21-methyldocosa-4,8,10,12,16,18-hexaenoate

methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20-dihydroxy-22-[(4-methoxyphenyl)methoxy]-21-methyldocosa-4,8,10,12,16,18-hexaenoate (PubChem CID 70686599) has the molecular formula C32H44O6 and a molecular weight of 524.70 g/mol. Its IUPAC name is methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20-dihydroxy-22-[(4-methoxyphenyl)methoxy]-21-methyldocosa-4,8,10,12,16,18-hexaenoate.

Molecular Properties

Compound Namemethyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20-dihydroxy-22-[(4-methoxyphenyl)methoxy]-21-methyldocosa-4,8,10,12,16,18-hexaenoate
PubChem CID70686599
Molecular FormulaC32H44O6
Molecular Weight524.70 g/mol
Exact Mass524.31
IUPAC Namemethyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20-dihydroxy-22-[(4-methoxyphenyl)methoxy]-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)COCc1ccc(OC)cc1
InChIInChI=1S/C32H44O6/c1-27(25-38-26-28-21-23-30(36-2)24-22-28)31(34)19-14-12-10-8-6-4-5-7-9-11-13-17-29(33)18-15-16-20-32(35)37-3/h4-5,7,9-15,18-19,21-24,27,29,31,33-34H,6,8,16-17,20,25-26H2,1-3H3/b5-4+,9-7+,12-10+,13-11+,18-15+,19-14+/t27-,29-,31+/m0/s1
InChIKeyFFYIFXAGLSHJRZ-XYDXQOJKSA-N
XLogP6.03
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-dihydroxy-22-[(4-methoxyphenyl)methoxy]-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-dihydroxy-22-[(4-methoxyphenyl)methoxy]-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-dihydroxy-22-[(4-methoxyphenyl)methoxy]-21-methyldocosa-4,8,10,12,16,18-hexaenoate (CID 70686599) is methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20-dihydroxy-22-[(4-methoxyphenyl)methoxy]-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-dihydroxy-22-[(4-methoxyphenyl)methoxy]-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-dihydroxy-22-[(4-methoxyphenyl)methoxy]-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)COCc1ccc(OC)cc1.
What is the InChIKey of methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20-dihydroxy-22-[(4-methoxyphenyl)methoxy]-21-methyldocosa-4,8,10,12,16,18-hexaenoate?
The InChIKey is FFYIFXAGLSHJRZ-XYDXQOJKSA-N. The full InChI is InChI=1S/C32H44O6/c1-27(25-38-26-28-21-23-30(36-2)24-22-28)31(34)19-14-12-10-8-6-4-5-7-9-11-13-17-29(33)18-15-16-20-32(35)37-3/h4-5,7,9-15,18-19,21-24,27,29,31,33-34H,6,8,16-17,20,25-26H2,1-3H3/b5-4+,9-7+,12-10+,13-11+,18-15+,19-14+/t27-,29-,31+/m0/s1.
What are the key properties of methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20-dihydroxy-22-[(4-methoxyphenyl)methoxy]-21-methyldocosa-4,8,10,12,16,18-hexaenoate?
methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20-dihydroxy-22-[(4-methoxyphenyl)methoxy]-21-methyldocosa-4,8,10,12,16,18-hexaenoate has a molecular weight of 524.70 g/mol, XLogP of 6.03, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20-dihydroxy-22-[(4-methoxyphenyl)methoxy]-21-methyldocosa-4,8,10,12,16,18-hexaenoate is sourced from PubChem (CID 70686599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).