[3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]-5-(2-oxopropylamino)oxan-2-yl]methyl acetate

C19H32N2O10 — CID 130402689

About [3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]-5-(2-oxopropylamino)oxan-2-yl]methyl acetate

[3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]-5-(2-oxopropylamino)oxan-2-yl]methyl acetate (PubChem CID 130402689) has the molecular formula C19H32N2O10 and a molecular weight of 448.47 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]-5-(2-oxopropylamino)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]-5-(2-oxopropylamino)oxan-2-yl]methyl acetate
• PubChem CID: 130402689
• Molecular Formula: C19H32N2O10
• Molecular Weight: 448.47 g/mol
• Exact Mass: 448.21
• IUPAC Name: [3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]-5-(2-oxopropylamino)oxan-2-yl]methyl acetate
• SMILES: CC(=O)CNC1C(OCCOCCN)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C19H32N2O10/c1-11(22)9-21-16-18(30-14(4)25)17(29-13(3)24)15(10-28-12(2)23)31-19(16)27-8-7-26-6-5-20/h15-19,21H,5-10,20H2,1-4H3
• InChIKey: KBNBRJQGJLGALH-UHFFFAOYSA-N
• XLogP: -1.32
• TPSA: 161.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.47
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]-5-(2-oxopropylamino)oxan-2-yl]methyl acetate?

The IUPAC name of [3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]-5-(2-oxopropylamino)oxan-2-yl]methyl acetate (CID 130402689) is [3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]-5-(2-oxopropylamino)oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]-5-(2-oxopropylamino)oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]-5-(2-oxopropylamino)oxan-2-yl]methyl acetate is CC(=O)CNC1C(OCCOCCN)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]-5-(2-oxopropylamino)oxan-2-yl]methyl acetate?

The InChIKey is KBNBRJQGJLGALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O10/c1-11(22)9-21-16-18(30-14(4)25)17(29-13(3)24)15(10-28-12(2)23)31-19(16)27-8-7-26-6-5-20/h15-19,21H,5-10,20H2,1-4H3.

What are the key properties of [3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]-5-(2-oxopropylamino)oxan-2-yl]methyl acetate?

[3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]-5-(2-oxopropylamino)oxan-2-yl]methyl acetate has a molecular weight of 448.47 g/mol, XLogP of -1.32, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]-5-(2-oxopropylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 130402689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).