6-[6-(ethylaminomethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C15H27NO12 — CID 159253384

About 6-[6-(ethylaminomethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[6-(ethylaminomethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 159253384) has the molecular formula C15H27NO12 and a molecular weight of 413.38 g/mol. Its IUPAC name is 6-[6-(ethylaminomethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-(ethylaminomethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 159253384
• Molecular Formula: C15H27NO12
• Molecular Weight: 413.38 g/mol
• Exact Mass: 413.15
• IUPAC Name: 6-[6-(ethylaminomethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCNCOC1OC(CO)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C15H27NO12/c1-2-16-4-25-14-10(22)8(20)11(5(3-17)26-14)27-15-9(21)6(18)7(19)12(28-15)13(23)24/h5-12,14-22H,2-4H2,1H3,(H,23,24)
• InChIKey: KVOUFSSHIDSKEB-UHFFFAOYSA-N
• XLogP: -4.71
• TPSA: 207.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	413.38
LogP ≤ 5	-4.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-(ethylaminomethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[6-(ethylaminomethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 159253384) is 6-[6-(ethylaminomethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[6-(ethylaminomethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[6-(ethylaminomethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CCNCOC1OC(CO)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of 6-[6-(ethylaminomethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is KVOUFSSHIDSKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO12/c1-2-16-4-25-14-10(22)8(20)11(5(3-17)26-14)27-15-9(21)6(18)7(19)12(28-15)13(23)24/h5-12,14-22H,2-4H2,1H3,(H,23,24).

What are the key properties of 6-[6-(ethylaminomethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[6-(ethylaminomethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 413.38 g/mol, XLogP of -4.71, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(ethylaminomethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 159253384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).