N-[(2S,3R,4R,5S,6S)-5-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide

C27H30N2O9 — CID 135547531

About N-[(2S,3R,4R,5S,6S)-5-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6S)-5-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide (PubChem CID 135547531) has the molecular formula C27H30N2O9 and a molecular weight of 526.54 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6S)-5-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5S,6S)-5-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide
• PubChem CID: 135547531
• Molecular Formula: C27H30N2O9
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.20
• IUPAC Name: N-[(2S,3R,4R,5S,6S)-5-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide
• SMILES: CCOc1cc(/C=N/[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](Oc3ccc4c(C)cc(=O)oc4c3)O[C@@H]2CO)ccc1O
• InChI: InChI=1S/C27H30N2O9/c1-4-35-21-10-16(5-8-19(21)32)12-28-24-22(13-30)38-27(25(26(24)34)29-15(3)31)36-17-6-7-18-14(2)9-23(33)37-20(18)11-17/h5-12,22,24-27,30,32,34H,4,13H2,1-3H3,(H,29,31)/b28-12+/t22-,24-,25-,26+,27-/m1/s1
• InChIKey: QIQLLNDJPHEBIY-KHHXRZPJSA-N
• XLogP: 1.66
• TPSA: 160.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6S)-5-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide?

The IUPAC name of N-[(2S,3R,4R,5S,6S)-5-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide (CID 135547531) is N-[(2S,3R,4R,5S,6S)-5-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,3R,4R,5S,6S)-5-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,3R,4R,5S,6S)-5-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide is CCOc1cc(/C=N/[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](Oc3ccc4c(C)cc(=O)oc4c3)O[C@@H]2CO)ccc1O.

What is the InChIKey of N-[(2S,3R,4R,5S,6S)-5-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide?

The InChIKey is QIQLLNDJPHEBIY-KHHXRZPJSA-N. The full InChI is InChI=1S/C27H30N2O9/c1-4-35-21-10-16(5-8-19(21)32)12-28-24-22(13-30)38-27(25(26(24)34)29-15(3)31)36-17-6-7-18-14(2)9-23(33)37-20(18)11-17/h5-12,22,24-27,30,32,34H,4,13H2,1-3H3,(H,29,31)/b28-12+/t22-,24-,25-,26+,27-/m1/s1.

What are the key properties of N-[(2S,3R,4R,5S,6S)-5-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide?

N-[(2S,3R,4R,5S,6S)-5-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide has a molecular weight of 526.54 g/mol, XLogP of 1.66, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5S,6S)-5-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide is sourced from PubChem (CID 135547531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).