sodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetate

C21H24FNaO7 — CID 23676103

IUPACsodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]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.[Na+]
InChIInChI=1S/C21H25FO7.Na/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;/h1-12,17,19-20,23-25H,13-15H2,(H,26,27);/q;+1/p-1/b3-1-,4-2+,7-5+,8-6+;/t17-,19+,20-;/m0./s1
InChIKeyCBYQEWRVJGNMBR-DUDHREEWSA-M
MW430.40 g/mol
LogP-2.72
Rot. Bonds13

About sodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetate

sodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetate (PubChem CID 23676103) has the molecular formula C21H24FNaO7 and a molecular weight of 430.40 g/mol. Its IUPAC name is sodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetate.

Molecular Properties

Compound Namesodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetate
PubChem CID23676103
Molecular FormulaC21H24FNaO7
Molecular Weight430.40 g/mol
Exact Mass430.14
IUPAC Namesodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]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.[Na+]
InChIInChI=1S/C21H25FO7.Na/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;/h1-12,17,19-20,23-25H,13-15H2,(H,26,27);/q;+1/p-1/b3-1-,4-2+,7-5+,8-6+;/t17-,19+,20-;/m0./s1
InChIKeyCBYQEWRVJGNMBR-DUDHREEWSA-M
XLogP-2.72
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 5-2.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetate with MolForge

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Related Compounds

2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid
CID 90834831
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-[(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,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride
CID 173132931
potassium 2-[(2S,3R,4E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,10-dien-6-ynoxy]acetate
CID 87288458
methyl 2-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate
CID 10287862
(6Z,8E,10E)-5,12-dihydroxy-13-phenoxytrideca-6,8,10-trienoic acid
CID 88681398
(3Z,5Z)-1,8-diphenoxyocta-3,5-diene-2,7-diol
CID 14026776
methyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate
CID 11235820
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetate?
The IUPAC name of sodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetate (CID 23676103) is sodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetate.
What is the SMILES notation for sodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetate?
The canonical SMILES for sodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]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.[Na+].
What is the InChIKey of sodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetate?
The InChIKey is CBYQEWRVJGNMBR-DUDHREEWSA-M. The full InChI is InChI=1S/C21H25FO7.Na/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;/h1-12,17,19-20,23-25H,13-15H2,(H,26,27);/q;+1/p-1/b3-1-,4-2+,7-5+,8-6+;/t17-,19+,20-;/m0./s1.
What are the key properties of sodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetate?
sodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetate has a molecular weight of 430.40 g/mol, XLogP of -2.72, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2S,3R,4E,6E,8Z,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetate is sourced from PubChem (CID 23676103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).