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

C22H27NO11 — CID 169443966

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

methyl (2S,4S,6R)-5-acetamido-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 169443966) has the molecular formula C22H27NO11 and a molecular weight of 481.45 g/mol. Its IUPAC name is methyl (2S,4S,6R)-5-acetamido-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,6R)-5-acetamido-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• PubChem CID: 169443966
• Molecular Formula: C22H27NO11
• Molecular Weight: 481.45 g/mol
• Exact Mass: 481.16
• IUPAC Name: methyl (2S,4S,6R)-5-acetamido-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(Oc2ccc3c(C)cc(=O)oc3c2)C[C@H](O)C(NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1
• InChI: InChI=1S/C22H27NO11/c1-10-6-17(28)32-16-7-12(4-5-13(10)16)33-22(21(30)31-3)8-14(26)18(23-11(2)25)20(34-22)19(29)15(27)9-24/h4-7,14-15,18-20,24,26-27,29H,8-9H2,1-3H3,(H,23,25)/t14-,15+,18?,19+,20+,22+/m0/s1
• InChIKey: LJPUIGDRBQFAKW-UZQCYERASA-N
• XLogP: -1.28
• TPSA: 184.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.45
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2S,4S,6R)-5-acetamido-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 169443966) is methyl (2S,4S,6R)-5-acetamido-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

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

The canonical SMILES for methyl (2S,4S,6R)-5-acetamido-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(Oc2ccc3c(C)cc(=O)oc3c2)C[C@H](O)C(NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1.

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

The InChIKey is LJPUIGDRBQFAKW-UZQCYERASA-N. The full InChI is InChI=1S/C22H27NO11/c1-10-6-17(28)32-16-7-12(4-5-13(10)16)33-22(21(30)31-3)8-14(26)18(23-11(2)25)20(34-22)19(29)15(27)9-24/h4-7,14-15,18-20,24,26-27,29H,8-9H2,1-3H3,(H,23,25)/t14-,15+,18?,19+,20+,22+/m0/s1.

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

methyl (2S,4S,6R)-5-acetamido-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 481.45 g/mol, XLogP of -1.28, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,6R)-5-acetamido-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 169443966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).