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

C22H25FO7 — CID 10287862

IUPACmethyl 2-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate
SMILESCOC(=O)COC[C@H](O)[C@@H](O)/C=C/C=C/C#C/C=C/[C@H](O)COc1ccc(F)cc1
InChIInChI=1S/C22H25FO7/c1-28-22(27)16-29-15-21(26)20(25)9-7-5-3-2-4-6-8-18(24)14-30-19-12-10-17(23)11-13-19/h3,5-13,18,20-21,24-26H,14-16H2,1H3/b5-3+,8-6+,9-7+/t18-,20-,21-/m0/s1
InChIKeyXUFOJLMXNBOLPC-GKNXXXRQSA-N
MW420.43 g/mol
LogP1.15
Rot. Bonds11

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

methyl 2-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate (PubChem CID 10287862) has the molecular formula C22H25FO7 and a molecular weight of 420.43 g/mol. Its IUPAC name is methyl 2-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate
PubChem CID10287862
Molecular FormulaC22H25FO7
Molecular Weight420.43 g/mol
Exact Mass420.16
IUPAC Namemethyl 2-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate
SMILESCOC(=O)COC[C@H](O)[C@@H](O)/C=C/C=C/C#C/C=C/[C@H](O)COc1ccc(F)cc1
InChIInChI=1S/C22H25FO7/c1-28-22(27)16-29-15-21(26)20(25)9-7-5-3-2-4-6-8-18(24)14-30-19-12-10-17(23)11-13-19/h3,5-13,18,20-21,24-26H,14-16H2,1H3/b5-3+,8-6+,9-7+/t18-,20-,21-/m0/s1
InChIKeyXUFOJLMXNBOLPC-GKNXXXRQSA-N
XLogP1.15
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.15
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 methyl 2-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate with MolForge

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Launch Full Analysis

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
potassium;2-[(2R,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid;hydride
CID 173132931
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
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 2-(4-fluorophenoxy)acetate
CID 580550
methyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate
CID 123450596
methyl 2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]acetate
CID 60904479

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate?
The IUPAC name of methyl 2-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate (CID 10287862) is methyl 2-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate?
The canonical SMILES for methyl 2-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate is COC(=O)COC[C@H](O)[C@@H](O)/C=C/C=C/C#C/C=C/[C@H](O)COc1ccc(F)cc1.
What is the InChIKey of methyl 2-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate?
The InChIKey is XUFOJLMXNBOLPC-GKNXXXRQSA-N. The full InChI is InChI=1S/C22H25FO7/c1-28-22(27)16-29-15-21(26)20(25)9-7-5-3-2-4-6-8-18(24)14-30-19-12-10-17(23)11-13-19/h3,5-13,18,20-21,24-26H,14-16H2,1H3/b5-3+,8-6+,9-7+/t18-,20-,21-/m0/s1.
What are the key properties of methyl 2-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate?
methyl 2-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate has a molecular weight of 420.43 g/mol, XLogP of 1.15, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,4E,6E,10E,12S)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetate is sourced from PubChem (CID 10287862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).