3-[3-acetyloxy-6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]propyl acetate

C23H36O15 — CID 123382025

About 3-[3-acetyloxy-6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]propyl acetate

3-[3-acetyloxy-6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]propyl acetate (PubChem CID 123382025) has the molecular formula C23H36O15 and a molecular weight of 552.53 g/mol. Its IUPAC name is 3-[3-acetyloxy-6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]propyl acetate.

Molecular Properties

• Compound Name: 3-[3-acetyloxy-6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]propyl acetate
• PubChem CID: 123382025
• Molecular Formula: C23H36O15
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.21
• IUPAC Name: 3-[3-acetyloxy-6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]propyl acetate
• SMILES: CC(=O)OCCCC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(O)C(O)C2O)C(O)C1OC(C)=O
• InChI: InChI=1S/C23H36O15/c1-10(24)32-7-5-6-14-21(35-13(4)27)20(31)22(16(36-14)9-34-12(3)26)38-23-19(30)18(29)17(28)15(37-23)8-33-11(2)25/h14-23,28-31H,5-9H2,1-4H3
• InChIKey: ACBJBSNKULDYFJ-UHFFFAOYSA-N
• XLogP: -2.29
• TPSA: 213.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[3-acetyloxy-6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]propyl acetate?

The IUPAC name of 3-[3-acetyloxy-6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]propyl acetate (CID 123382025) is 3-[3-acetyloxy-6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]propyl acetate.

What is the SMILES notation for 3-[3-acetyloxy-6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]propyl acetate?

The canonical SMILES for 3-[3-acetyloxy-6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]propyl acetate is CC(=O)OCCCC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(O)C(O)C2O)C(O)C1OC(C)=O.

What is the InChIKey of 3-[3-acetyloxy-6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]propyl acetate?

The InChIKey is ACBJBSNKULDYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O15/c1-10(24)32-7-5-6-14-21(35-13(4)27)20(31)22(16(36-14)9-34-12(3)26)38-23-19(30)18(29)17(28)15(37-23)8-33-11(2)25/h14-23,28-31H,5-9H2,1-4H3.

What are the key properties of 3-[3-acetyloxy-6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]propyl acetate?

3-[3-acetyloxy-6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]propyl acetate has a molecular weight of 552.53 g/mol, XLogP of -2.29, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-acetyloxy-6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]propyl acetate is sourced from PubChem (CID 123382025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).