methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate

C25H35NO17 — CID 154983072

About methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate

methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 154983072) has the molecular formula C25H35NO17 and a molecular weight of 621.54 g/mol. Its IUPAC name is methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate
• PubChem CID: 154983072
• Molecular Formula: C25H35NO17
• Molecular Weight: 621.54 g/mol
• Exact Mass: 621.19
• IUPAC Name: methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate
• SMILES: COC(=O)C1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1N
• InChI: InChI=1S/C25H35NO17/c1-9(27)35-8-15-17(36-10(2)28)18(37-11(3)29)16(26)24(41-15)42-19-20(38-12(4)30)22(39-13(5)31)25(40-14(6)32)43-21(19)23(33)34-7/h15-22,24-25H,8,26H2,1-7H3
• InChIKey: OKJPGBFUXOUWAX-UHFFFAOYSA-N
• XLogP: -1.83
• TPSA: 237.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.54
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate?

The IUPAC name of methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate (CID 154983072) is methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate.

What is the SMILES notation for methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate?

The canonical SMILES for methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate is COC(=O)C1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1N.

What is the InChIKey of methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate?

The InChIKey is OKJPGBFUXOUWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO17/c1-9(27)35-8-15-17(36-10(2)28)18(37-11(3)29)16(26)24(41-15)42-19-20(38-12(4)30)22(39-13(5)31)25(40-14(6)32)43-21(19)23(33)34-7/h15-22,24-25H,8,26H2,1-7H3.

What are the key properties of methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate?

methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 621.54 g/mol, XLogP of -1.83, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 154983072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).