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

C21H24FKO7 — CID 87288458

IUPACpotassium 2-[(2S,3R,4E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,10-dien-6-ynoxy]acetate
SMILESO=C([O-])COC[C@H](O)[C@H](O)/C=C/C#CCC/C=C/[C@H](O)COc1ccc(F)cc1.[K+]
InChIInChI=1S/C21H25FO7.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;/h5-12,17,19-20,23-25H,1,3,13-15H2,(H,26,27);/q;+1/p-1/b7-5+,8-6+;/t17-,19+,20-;/m0./s1
InChIKeyLQZULSNYHUMWQT-CRWUDOQWSA-M
MW446.51 g/mol
LogP-3.05
Rot. Bonds12

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

potassium 2-[(2S,3R,4E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,10-dien-6-ynoxy]acetate (PubChem CID 87288458) has the molecular formula C21H24FKO7 and a molecular weight of 446.51 g/mol. Its IUPAC name is potassium 2-[(2S,3R,4E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,10-dien-6-ynoxy]acetate.

Molecular Properties

Compound Namepotassium 2-[(2S,3R,4E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,10-dien-6-ynoxy]acetate
PubChem CID87288458
Molecular FormulaC21H24FKO7
Molecular Weight446.51 g/mol
Exact Mass446.11
IUPAC Namepotassium 2-[(2S,3R,4E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,10-dien-6-ynoxy]acetate
SMILESO=C([O-])COC[C@H](O)[C@H](O)/C=C/C#CCC/C=C/[C@H](O)COc1ccc(F)cc1.[K+]
InChIInChI=1S/C21H25FO7.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;/h5-12,17,19-20,23-25H,1,3,13-15H2,(H,26,27);/q;+1/p-1/b7-5+,8-6+;/t17-,19+,20-;/m0./s1
InChIKeyLQZULSNYHUMWQT-CRWUDOQWSA-M
XLogP-3.05
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 5-3.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 2-[(2S,3R,4E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,10-dien-6-ynoxy]acetate?
The IUPAC name of potassium 2-[(2S,3R,4E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,10-dien-6-ynoxy]acetate (CID 87288458) is potassium 2-[(2S,3R,4E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,10-dien-6-ynoxy]acetate.
What is the SMILES notation for potassium 2-[(2S,3R,4E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,10-dien-6-ynoxy]acetate?
The canonical SMILES for potassium 2-[(2S,3R,4E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,10-dien-6-ynoxy]acetate is O=C([O-])COC[C@H](O)[C@H](O)/C=C/C#CCC/C=C/[C@H](O)COc1ccc(F)cc1.[K+].
What is the InChIKey of potassium 2-[(2S,3R,4E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,10-dien-6-ynoxy]acetate?
The InChIKey is LQZULSNYHUMWQT-CRWUDOQWSA-M. The full InChI is InChI=1S/C21H25FO7.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;/h5-12,17,19-20,23-25H,1,3,13-15H2,(H,26,27);/q;+1/p-1/b7-5+,8-6+;/t17-,19+,20-;/m0./s1.
What are the key properties of potassium 2-[(2S,3R,4E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,10-dien-6-ynoxy]acetate?
potassium 2-[(2S,3R,4E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,10-dien-6-ynoxy]acetate has a molecular weight of 446.51 g/mol, XLogP of -3.05, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[(2S,3R,4E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,10-dien-6-ynoxy]acetate is sourced from PubChem (CID 87288458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).