5-acetamido-4-hydroxy-2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C21H26F3NO10 — CID 118889092

IUPAC5-acetamido-4-hydroxy-2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC(=O)NC1C(O)CC(Oc2ccc(CCC(=O)C(F)(F)F)cc2)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C21H26F3NO10/c1-10(27)25-16-13(28)8-20(19(32)33,35-18(16)17(31)14(29)9-26)34-12-5-2-11(3-6-12)4-7-15(30)21(22,23)24/h2-3,5-6,13-14,16-18,26,28-29,31H,4,7-9H2,1H3,(H,25,27)(H,32,33)
InChIKeyGCLKXMDNHSBCKR-UHFFFAOYSA-N
MW509.43 g/mol
LogP-0.72
Rot. Bonds10

About 5-acetamido-4-hydroxy-2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

5-acetamido-4-hydroxy-2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 118889092) has the molecular formula C21H26F3NO10 and a molecular weight of 509.43 g/mol. Its IUPAC name is 5-acetamido-4-hydroxy-2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name5-acetamido-4-hydroxy-2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID118889092
Molecular FormulaC21H26F3NO10
Molecular Weight509.43 g/mol
Exact Mass509.15
IUPAC Name5-acetamido-4-hydroxy-2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC(=O)NC1C(O)CC(Oc2ccc(CCC(=O)C(F)(F)F)cc2)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C21H26F3NO10/c1-10(27)25-16-13(28)8-20(19(32)33,35-18(16)17(31)14(29)9-26)34-12-5-2-11(3-6-12)4-7-15(30)21(22,23)24/h2-3,5-6,13-14,16-18,26,28-29,31H,4,7-9H2,1H3,(H,25,27)(H,32,33)
InChIKeyGCLKXMDNHSBCKR-UHFFFAOYSA-N
XLogP-0.72
TPSA182.85 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 5-0.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-4-hydroxy-2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of 5-acetamido-4-hydroxy-2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 118889092) is 5-acetamido-4-hydroxy-2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for 5-acetamido-4-hydroxy-2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for 5-acetamido-4-hydroxy-2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC(=O)NC1C(O)CC(Oc2ccc(CCC(=O)C(F)(F)F)cc2)(C(=O)O)OC1C(O)C(O)CO.
What is the InChIKey of 5-acetamido-4-hydroxy-2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is GCLKXMDNHSBCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO10/c1-10(27)25-16-13(28)8-20(19(32)33,35-18(16)17(31)14(29)9-26)34-12-5-2-11(3-6-12)4-7-15(30)21(22,23)24/h2-3,5-6,13-14,16-18,26,28-29,31H,4,7-9H2,1H3,(H,25,27)(H,32,33).
What are the key properties of 5-acetamido-4-hydroxy-2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
5-acetamido-4-hydroxy-2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 509.43 g/mol, XLogP of -0.72, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-4-hydroxy-2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 118889092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).