potassium;2-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride

C21H24FKO7 — CID 173132931

IUPACpotassium;2-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride
SMILESO=C(O)COC[C@@H](O)[C@@H](O)C=CC=CC#CC=C[C@@H](O)COc1ccc(F)cc1.[H-].[K+]
InChIInChI=1S/C21H23FO7.K.H/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;-1/t17-,19+,20-;;/m1../s1
InChIKeyYSXKIZLGSQMGEZ-BMALREFQSA-N
MW446.51 g/mol
LogP-1.82
Rot. Bonds11

About potassium;2-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride

potassium;2-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride (PubChem CID 173132931) has the molecular formula C21H24FKO7 and a molecular weight of 446.51 g/mol. Its IUPAC name is potassium;2-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride.

Molecular Properties

Compound Namepotassium;2-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride
PubChem CID173132931
Molecular FormulaC21H24FKO7
Molecular Weight446.51 g/mol
Exact Mass446.11
IUPAC Namepotassium;2-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride
SMILESO=C(O)COC[C@@H](O)[C@@H](O)C=CC=CC#CC=C[C@@H](O)COc1ccc(F)cc1.[H-].[K+]
InChIInChI=1S/C21H23FO7.K.H/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;-1/t17-,19+,20-;;/m1../s1
InChIKeyYSXKIZLGSQMGEZ-BMALREFQSA-N
XLogP-1.82
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
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

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
2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid
CID 90834831
methyl 2-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate
CID 10287862
sodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetate
CID 23676103
potassium 2-[(2S,3R,4E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,10-dien-6-ynoxy]acetate
CID 87288458
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
(6Z,8E,10E)-5,12-dihydroxy-13-phenoxytrideca-6,8,10-trienoic acid
CID 88681398
4-(4-fluorophenoxy)-3-hydroxybutanoic acid
CID 22564574

Frequently Asked Questions

What is the IUPAC name of potassium;2-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride?
The IUPAC name of potassium;2-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride (CID 173132931) is potassium;2-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride.
What is the SMILES notation for potassium;2-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride?
The canonical SMILES for potassium;2-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride is O=C(O)COC[C@@H](O)[C@@H](O)C=CC=CC#CC=C[C@@H](O)COc1ccc(F)cc1.[H-].[K+].
What is the InChIKey of potassium;2-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride?
The InChIKey is YSXKIZLGSQMGEZ-BMALREFQSA-N. The full InChI is InChI=1S/C21H23FO7.K.H/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;-1/t17-,19+,20-;;/m1../s1.
What are the key properties of potassium;2-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride?
potassium;2-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride has a molecular weight of 446.51 g/mol, XLogP of -1.82, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride is sourced from PubChem (CID 173132931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).