methyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate

C24H29FO6 — CID 11235820

IUPACmethyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate
SMILESCOC(=O)CCC[C@H](O)C[C@H](O)/C=C/C=C/C#C/C=C/[C@H](O)COc1ccc(F)cc1
InChIInChI=1S/C24H29FO6/c1-30-24(29)12-8-11-21(27)17-20(26)9-6-4-2-3-5-7-10-22(28)18-31-23-15-13-19(25)14-16-23/h2,4,6-7,9-10,13-16,20-22,26-28H,8,11-12,17-18H2,1H3/b4-2+,9-6+,10-7+/t20-,21+,22+/m1/s1
InChIKeyNKYXSHXQHKKSJS-KEQFDNMRSA-N
MW432.49 g/mol
LogP2.69
Rot. Bonds12

About methyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate

methyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate (PubChem CID 11235820) has the molecular formula C24H29FO6 and a molecular weight of 432.49 g/mol. Its IUPAC name is methyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate.

Molecular Properties

Compound Namemethyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate
PubChem CID11235820
Molecular FormulaC24H29FO6
Molecular Weight432.49 g/mol
Exact Mass432.19
IUPAC Namemethyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate
SMILESCOC(=O)CCC[C@H](O)C[C@H](O)/C=C/C=C/C#C/C=C/[C@H](O)COc1ccc(F)cc1
InChIInChI=1S/C24H29FO6/c1-30-24(29)12-8-11-21(27)17-20(26)9-6-4-2-3-5-7-10-22(28)18-31-23-15-13-19(25)14-16-23/h2,4,6-7,9-10,13-16,20-22,26-28H,8,11-12,17-18H2,1H3/b4-2+,9-6+,10-7+/t20-,21+,22+/m1/s1
InChIKeyNKYXSHXQHKKSJS-KEQFDNMRSA-N
XLogP2.69
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate
CID 10287862
2-[(4E,6E,10E)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid
CID 22607887
2-[(2S,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid
CID 24858275
potassium 2-[(2R,3R,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate
CID 24858265
potassium 2-[(2R,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate
CID 24858270
potassium;2-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride
CID 173132931
methyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate
CID 123450596
methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate
CID 14185837
2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid
CID 90834831
ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate
CID 75108497
sodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetate
CID 23676103
methyl 2-(4-fluorophenoxy)acetate
CID 580550

Frequently Asked Questions

What is the IUPAC name of methyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate?
The IUPAC name of methyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate (CID 11235820) is methyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate.
What is the SMILES notation for methyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate?
The canonical SMILES for methyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate is COC(=O)CCC[C@H](O)C[C@H](O)/C=C/C=C/C#C/C=C/[C@H](O)COc1ccc(F)cc1.
What is the InChIKey of methyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate?
The InChIKey is NKYXSHXQHKKSJS-KEQFDNMRSA-N. The full InChI is InChI=1S/C24H29FO6/c1-30-24(29)12-8-11-21(27)17-20(26)9-6-4-2-3-5-7-10-22(28)18-31-23-15-13-19(25)14-16-23/h2,4,6-7,9-10,13-16,20-22,26-28H,8,11-12,17-18H2,1H3/b4-2+,9-6+,10-7+/t20-,21+,22+/m1/s1.
What are the key properties of methyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate?
methyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate has a molecular weight of 432.49 g/mol, XLogP of 2.69, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate is sourced from PubChem (CID 11235820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).