(2S,4S,5R,6R)-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-(4,4,4-trifluorobutanoylamino)-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C23H26F3NO11 — CID 71625368

About (2S,4S,5R,6R)-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-(4,4,4-trifluorobutanoylamino)-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-(4,4,4-trifluorobutanoylamino)-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 71625368) has the molecular formula C23H26F3NO11 and a molecular weight of 549.45 g/mol. Its IUPAC name is (2S,4S,5R,6R)-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-(4,4,4-trifluorobutanoylamino)-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-(4,4,4-trifluorobutanoylamino)-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 71625368
• Molecular Formula: C23H26F3NO11
• Molecular Weight: 549.45 g/mol
• Exact Mass: 549.15
• IUPAC Name: (2S,4S,5R,6R)-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-(4,4,4-trifluorobutanoylamino)-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: Cc1cc(=O)oc2cc(O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CCC(F)(F)F)[C@H]([C@@H](O)[C@H](O)CO)O3)ccc12
• InChI: InChI=1S/C23H26F3NO11/c1-10-6-17(32)36-15-7-11(2-3-12(10)15)37-22(21(34)35)8-13(29)18(20(38-22)19(33)14(30)9-28)27-16(31)4-5-23(24,25)26/h2-3,6-7,13-14,18-20,28-30,33H,4-5,8-9H2,1H3,(H,27,31)(H,34,35)/t13-,14+,18+,19-,20+,22+/m0/s1
• InChIKey: NGVUTXFRKRVXJW-AOZBIIBSSA-N
• XLogP: -0.05
• TPSA: 195.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.45
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-(4,4,4-trifluorobutanoylamino)-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-(4,4,4-trifluorobutanoylamino)-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 71625368) is (2S,4S,5R,6R)-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-(4,4,4-trifluorobutanoylamino)-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-(4,4,4-trifluorobutanoylamino)-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-(4,4,4-trifluorobutanoylamino)-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is Cc1cc(=O)oc2cc(O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CCC(F)(F)F)[C@H]([C@@H](O)[C@H](O)CO)O3)ccc12.

What is the InChIKey of (2S,4S,5R,6R)-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-(4,4,4-trifluorobutanoylamino)-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is NGVUTXFRKRVXJW-AOZBIIBSSA-N. The full InChI is InChI=1S/C23H26F3NO11/c1-10-6-17(32)36-15-7-11(2-3-12(10)15)37-22(21(34)35)8-13(29)18(20(38-22)19(33)14(30)9-28)27-16(31)4-5-23(24,25)26/h2-3,6-7,13-14,18-20,28-30,33H,4-5,8-9H2,1H3,(H,27,31)(H,34,35)/t13-,14+,18+,19-,20+,22+/m0/s1.

What are the key properties of (2S,4S,5R,6R)-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-(4,4,4-trifluorobutanoylamino)-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4S,5R,6R)-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-(4,4,4-trifluorobutanoylamino)-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 549.45 g/mol, XLogP of -0.05, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-(4,4,4-trifluorobutanoylamino)-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 71625368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).