[3,4,5-triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate

C39H50O24 — CID 162941650

About [3,4,5-triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 162941650) has the molecular formula C39H50O24 and a molecular weight of 902.80 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 162941650
• Molecular Formula: C39H50O24
• Molecular Weight: 902.80 g/mol
• Exact Mass: 902.27
• IUPAC Name: [3,4,5-triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OC2OC=CC3C(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C4OC4(COC(C)=O)C23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C39H50O24/c1-15(40)50-12-25-29(53-18(4)43)31(55-20(6)45)33(57-22(8)47)37(59-25)61-28-24-10-11-49-36(27(24)39(35(28)63-39)14-52-17(3)42)62-38-34(58-23(9)48)32(56-21(7)46)30(54-19(5)44)26(60-38)13-51-16(2)41/h10-11,24-38H,12-14H2,1-9H3
• InChIKey: DCQKGDXECXRSIU-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 295.38 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.80
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate (CID 162941650) is [3,4,5-triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC2OC=CC3C(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C4OC4(COC(C)=O)C23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is DCQKGDXECXRSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50O24/c1-15(40)50-12-25-29(53-18(4)43)31(55-20(6)45)33(57-22(8)47)37(59-25)61-28-24-10-11-49-36(27(24)39(35(28)63-39)14-52-17(3)42)62-38-34(58-23(9)48)32(56-21(7)46)30(54-19(5)44)26(60-38)13-51-16(2)41/h10-11,24-38H,12-14H2,1-9H3.

What are the key properties of [3,4,5-triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 902.80 g/mol, XLogP of -0.63, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 162941650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).