2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid

C21H25FO7 — CID 90834831

IUPAC2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid
SMILESO=C(O)COC[C@H](O)[C@H](O)C=CC=CC=CC=CC(O)COc1ccc(F)cc1
InChIInChI=1S/C21H25FO7/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)/t17?,19-,20+/m1/s1
InChIKeyHFBOHZRZTBPMPU-GQXIWKRZSA-N
MW408.42 g/mol
LogP1.61
Rot. Bonds13

About 2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid

2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid (PubChem CID 90834831) has the molecular formula C21H25FO7 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid
PubChem CID90834831
Molecular FormulaC21H25FO7
Molecular Weight408.42 g/mol
Exact Mass408.16
IUPAC Name2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid
SMILESO=C(O)COC[C@H](O)[C@H](O)C=CC=CC=CC=CC(O)COc1ccc(F)cc1
InChIInChI=1S/C21H25FO7/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)/t17?,19-,20+/m1/s1
InChIKeyHFBOHZRZTBPMPU-GQXIWKRZSA-N
XLogP1.61
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', '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
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-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride
CID 173132931
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
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
(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
4-(4-fluorophenoxy)-3-hydroxybutanoic acid
CID 22564574
methyl (5S,7S,8E,10E,14E,16S)-17-(4-fluorophenoxy)-5,7,16-trihydroxyheptadeca-8,10,14-trien-12-ynoate
CID 11235820

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid?
The IUPAC name of 2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid (CID 90834831) is 2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid.
What is the SMILES notation for 2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid?
The canonical SMILES for 2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid is O=C(O)COC[C@H](O)[C@H](O)C=CC=CC=CC=CC(O)COc1ccc(F)cc1.
What is the InChIKey of 2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid?
The InChIKey is HFBOHZRZTBPMPU-GQXIWKRZSA-N. The full InChI is InChI=1S/C21H25FO7/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)/t17?,19-,20+/m1/s1.
What are the key properties of 2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid?
2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid has a molecular weight of 408.42 g/mol, XLogP of 1.61, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,8,10-tetraenoxy]acetic acid is sourced from PubChem (CID 90834831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).