methyl (E,2S)-2-hydroxy-2-(methylcarbamoyl)-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhex-4-enoate

C16H27NO9 — CID 155120609

About methyl (E,2S)-2-hydroxy-2-(methylcarbamoyl)-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhex-4-enoate

methyl (E,2S)-2-hydroxy-2-(methylcarbamoyl)-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhex-4-enoate (PubChem CID 155120609) has the molecular formula C16H27NO9 and a molecular weight of 377.39 g/mol. Its IUPAC name is methyl (E,2S)-2-hydroxy-2-(methylcarbamoyl)-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhex-4-enoate.

Molecular Properties

• Compound Name: methyl (E,2S)-2-hydroxy-2-(methylcarbamoyl)-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhex-4-enoate
• PubChem CID: 155120609
• Molecular Formula: C16H27NO9
• Molecular Weight: 377.39 g/mol
• Exact Mass: 377.17
• IUPAC Name: methyl (E,2S)-2-hydroxy-2-(methylcarbamoyl)-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhex-4-enoate
• SMILES: CNC(=O)[C@@](O)(C/C=C/COC1CC(CO)C(O)C(O)C1O)C(=O)OC
• InChI: InChI=1S/C16H27NO9/c1-17-14(22)16(24,15(23)25-2)5-3-4-6-26-10-7-9(8-18)11(19)13(21)12(10)20/h3-4,9-13,18-21,24H,5-8H2,1-2H3,(H,17,22)/b4-3+/t9?,10?,11?,12?,13?,16-/m0/s1
• InChIKey: CATRTFVEQQEPMA-MTRPRNFBSA-N
• XLogP: -2.94
• TPSA: 165.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.39
LogP ≤ 5	-2.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-hydroxy-2-(methylcarbamoyl)-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhex-4-enoate?

The IUPAC name of methyl (E,2S)-2-hydroxy-2-(methylcarbamoyl)-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhex-4-enoate (CID 155120609) is methyl (E,2S)-2-hydroxy-2-(methylcarbamoyl)-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhex-4-enoate.

What is the SMILES notation for methyl (E,2S)-2-hydroxy-2-(methylcarbamoyl)-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhex-4-enoate?

The canonical SMILES for methyl (E,2S)-2-hydroxy-2-(methylcarbamoyl)-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhex-4-enoate is CNC(=O)[C@@](O)(C/C=C/COC1CC(CO)C(O)C(O)C1O)C(=O)OC.

What is the InChIKey of methyl (E,2S)-2-hydroxy-2-(methylcarbamoyl)-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhex-4-enoate?

The InChIKey is CATRTFVEQQEPMA-MTRPRNFBSA-N. The full InChI is InChI=1S/C16H27NO9/c1-17-14(22)16(24,15(23)25-2)5-3-4-6-26-10-7-9(8-18)11(19)13(21)12(10)20/h3-4,9-13,18-21,24H,5-8H2,1-2H3,(H,17,22)/b4-3+/t9?,10?,11?,12?,13?,16-/m0/s1.

What are the key properties of methyl (E,2S)-2-hydroxy-2-(methylcarbamoyl)-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhex-4-enoate?

methyl (E,2S)-2-hydroxy-2-(methylcarbamoyl)-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhex-4-enoate has a molecular weight of 377.39 g/mol, XLogP of -2.94, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,2S)-2-hydroxy-2-(methylcarbamoyl)-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhex-4-enoate is sourced from PubChem (CID 155120609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).