potassium 2-[(2R,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate

C21H22FKO7 — CID 24858270

IUPACpotassium 2-[(2R,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate
SMILESO=C([O-])COC[C@@H](O)[C@@H](O)/C=C/C=C/C#C/C=C/[C@@H](O)COc1ccc(F)cc1.[K+]
InChIInChI=1S/C21H23FO7.K/c22-16-9-11-18(12-10-16)29-13-17(23)7-5-3-1-2-4-6-8-19(24)20(25)14-28-15-21(26)27;/h2,4-12,17,19-20,23-25H,13-15H2,(H,26,27);/q;+1/p-1/b4-2+,7-5+,8-6+;/t17-,19+,20-;/m1./s1
InChIKeySSNGRCVTRMPEKF-KYPWTZCQSA-M
MW444.50 g/mol
LogP-3.27
Rot. Bonds11

About potassium 2-[(2R,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate

potassium 2-[(2R,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate (PubChem CID 24858270) has the molecular formula C21H22FKO7 and a molecular weight of 444.50 g/mol. Its IUPAC name is potassium 2-[(2R,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate.

Molecular Properties

Compound Namepotassium 2-[(2R,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate
PubChem CID24858270
Molecular FormulaC21H22FKO7
Molecular Weight444.50 g/mol
Exact Mass444.10
IUPAC Namepotassium 2-[(2R,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate
SMILESO=C([O-])COC[C@@H](O)[C@@H](O)/C=C/C=C/C#C/C=C/[C@@H](O)COc1ccc(F)cc1.[K+]
InChIInChI=1S/C21H23FO7.K/c22-16-9-11-18(12-10-16)29-13-17(23)7-5-3-1-2-4-6-8-19(24)20(25)14-28-15-21(26)27;/h2,4-12,17,19-20,23-25H,13-15H2,(H,26,27);/q;+1/p-1/b4-2+,7-5+,8-6+;/t17-,19+,20-;/m1./s1
InChIKeySSNGRCVTRMPEKF-KYPWTZCQSA-M
XLogP-3.27
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 5-3.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze potassium 2-[(2R,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride
CID 173132931
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
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-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate
CID 10287862
potassium 2-[(2S,3R,4E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,10-dien-6-ynoxy]acetate
CID 87288458
2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid
CID 90834831
methyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate
CID 11235820
(3Z,5Z)-1,8-diphenoxyocta-3,5-diene-2,7-diol
CID 14026776
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
sodium (4S,7E,9E,11R)-14-(4-fluorophenyl)-4,11-dihydroxytetradeca-7,9-dien-5,13-diynoate
CID 45275480

Frequently Asked Questions

What is the IUPAC name of potassium 2-[(2R,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate?
The IUPAC name of potassium 2-[(2R,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate (CID 24858270) is potassium 2-[(2R,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate.
What is the SMILES notation for potassium 2-[(2R,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate?
The canonical SMILES for potassium 2-[(2R,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate is O=C([O-])COC[C@@H](O)[C@@H](O)/C=C/C=C/C#C/C=C/[C@@H](O)COc1ccc(F)cc1.[K+].
What is the InChIKey of potassium 2-[(2R,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate?
The InChIKey is SSNGRCVTRMPEKF-KYPWTZCQSA-M. The full InChI is InChI=1S/C21H23FO7.K/c22-16-9-11-18(12-10-16)29-13-17(23)7-5-3-1-2-4-6-8-19(24)20(25)14-28-15-21(26)27;/h2,4-12,17,19-20,23-25H,13-15H2,(H,26,27);/q;+1/p-1/b4-2+,7-5+,8-6+;/t17-,19+,20-;/m1./s1.
What are the key properties of potassium 2-[(2R,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate?
potassium 2-[(2R,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate has a molecular weight of 444.50 g/mol, XLogP of -3.27, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[(2R,3S,4E,6E,10E,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate is sourced from PubChem (CID 24858270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).