6-[2-[[7-formyl-5-hydroxy-3-(hydroxymethyl)-2-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C16H25NO11 — CID 144901984

About 6-[2-[[7-formyl-5-hydroxy-3-(hydroxymethyl)-2-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-[[7-formyl-5-hydroxy-3-(hydroxymethyl)-2-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 144901984) has the molecular formula C16H25NO11 and a molecular weight of 407.37 g/mol. Its IUPAC name is 6-[2-[[7-formyl-5-hydroxy-3-(hydroxymethyl)-2-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[[7-formyl-5-hydroxy-3-(hydroxymethyl)-2-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 144901984
• Molecular Formula: C16H25NO11
• Molecular Weight: 407.37 g/mol
• Exact Mass: 407.14
• IUPAC Name: 6-[2-[[7-formyl-5-hydroxy-3-(hydroxymethyl)-2-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)(OC1C(CO)OC2C(C1O)N2C=O)C1OC(C(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C16H25NO11/c1-16(2,13-10(23)8(21)9(22)12(27-13)15(24)25)28-11-5(3-18)26-14-6(7(11)20)17(14)4-19/h4-14,18,20-23H,3H2,1-2H3,(H,24,25)
• InChIKey: AEICBPDHDUGZFY-UHFFFAOYSA-N
• XLogP: -4.00
• TPSA: 186.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.37
LogP ≤ 5	-4.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[7-formyl-5-hydroxy-3-(hydroxymethyl)-2-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-[[7-formyl-5-hydroxy-3-(hydroxymethyl)-2-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 144901984) is 6-[2-[[7-formyl-5-hydroxy-3-(hydroxymethyl)-2-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[[7-formyl-5-hydroxy-3-(hydroxymethyl)-2-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-[[7-formyl-5-hydroxy-3-(hydroxymethyl)-2-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)(OC1C(CO)OC2C(C1O)N2C=O)C1OC(C(=O)O)C(O)C(O)C1O.

What is the InChIKey of 6-[2-[[7-formyl-5-hydroxy-3-(hydroxymethyl)-2-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is AEICBPDHDUGZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO11/c1-16(2,13-10(23)8(21)9(22)12(27-13)15(24)25)28-11-5(3-18)26-14-6(7(11)20)17(14)4-19/h4-14,18,20-23H,3H2,1-2H3,(H,24,25).

What are the key properties of 6-[2-[[7-formyl-5-hydroxy-3-(hydroxymethyl)-2-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[2-[[7-formyl-5-hydroxy-3-(hydroxymethyl)-2-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 407.37 g/mol, XLogP of -4.00, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[7-formyl-5-hydroxy-3-(hydroxymethyl)-2-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 144901984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).