4-[2-(2-aminoethoxy)ethoxy]-7-hydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one

C11H20N2O7 — CID 126717650

IUPAC4-[2-(2-aminoethoxy)ethoxy]-7-hydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one
SMILESNCCOCCOC1OC(CO)C(O)C2OC(=O)NC12
InChIInChI=1S/C11H20N2O7/c12-1-2-17-3-4-18-10-7-9(20-11(16)13-7)8(15)6(5-14)19-10/h6-10,14-15H,1-5,12H2,(H,13,16)
InChIKeyQTXSFTWEAHQNSO-UHFFFAOYSA-N
MW292.29 g/mol
LogP-2.47
Rot. Bonds7

About 4-[2-(2-aminoethoxy)ethoxy]-7-hydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one

4-[2-(2-aminoethoxy)ethoxy]-7-hydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one (PubChem CID 126717650) has the molecular formula C11H20N2O7 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethoxy]-7-hydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name4-[2-(2-aminoethoxy)ethoxy]-7-hydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one
PubChem CID126717650
Molecular FormulaC11H20N2O7
Molecular Weight292.29 g/mol
Exact Mass292.13
IUPAC Name4-[2-(2-aminoethoxy)ethoxy]-7-hydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one
SMILESNCCOCCOC1OC(CO)C(O)C2OC(=O)NC12
InChIInChI=1S/C11H20N2O7/c12-1-2-17-3-4-18-10-7-9(20-11(16)13-7)8(15)6(5-14)19-10/h6-10,14-15H,1-5,12H2,(H,13,16)
InChIKeyQTXSFTWEAHQNSO-UHFFFAOYSA-N
XLogP-2.47
TPSA132.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 5-2.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-7-hydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one?
The IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-7-hydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one (CID 126717650) is 4-[2-(2-aminoethoxy)ethoxy]-7-hydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for 4-[2-(2-aminoethoxy)ethoxy]-7-hydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for 4-[2-(2-aminoethoxy)ethoxy]-7-hydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one is NCCOCCOC1OC(CO)C(O)C2OC(=O)NC12.
What is the InChIKey of 4-[2-(2-aminoethoxy)ethoxy]-7-hydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one?
The InChIKey is QTXSFTWEAHQNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O7/c12-1-2-17-3-4-18-10-7-9(20-11(16)13-7)8(15)6(5-14)19-10/h6-10,14-15H,1-5,12H2,(H,13,16).
What are the key properties of 4-[2-(2-aminoethoxy)ethoxy]-7-hydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one?
4-[2-(2-aminoethoxy)ethoxy]-7-hydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one has a molecular weight of 292.29 g/mol, XLogP of -2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethoxy)ethoxy]-7-hydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 126717650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).