[3,5-dibenzoyloxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

C61H50O17 — CID 90978260

About [3,5-dibenzoyloxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

[3,5-dibenzoyloxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 90978260) has the molecular formula C61H50O17 and a molecular weight of 1055.05 g/mol. Its IUPAC name is [3,5-dibenzoyloxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [3,5-dibenzoyloxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 90978260
• Molecular Formula: C61H50O17
• Molecular Weight: 1055.05 g/mol
• Exact Mass: 1054.30
• IUPAC Name: [3,5-dibenzoyloxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: O=C(OCC1OCC(OC(=O)c2ccccc2)C(OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C61H50O17/c62-54(39-22-8-1-9-23-39)70-36-46-49(74-57(65)42-28-14-4-15-29-42)50(47(37-69-46)72-56(64)41-26-12-3-13-27-41)78-61-53(77-60(68)45-34-20-7-21-35-45)52(76-59(67)44-32-18-6-19-33-44)51(75-58(66)43-30-16-5-17-31-43)48(73-61)38-71-55(63)40-24-10-2-11-25-40/h1-35,46-53,61H,36-38H2
• InChIKey: UCTXCKAIPJWPIW-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 211.79 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.05
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-dibenzoyloxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [3,5-dibenzoyloxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 90978260) is [3,5-dibenzoyloxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [3,5-dibenzoyloxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [3,5-dibenzoyloxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is O=C(OCC1OCC(OC(=O)c2ccccc2)C(OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [3,5-dibenzoyloxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is UCTXCKAIPJWPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H50O17/c62-54(39-22-8-1-9-23-39)70-36-46-49(74-57(65)42-28-14-4-15-29-42)50(47(37-69-46)72-56(64)41-26-12-3-13-27-41)78-61-53(77-60(68)45-34-20-7-21-35-45)52(76-59(67)44-32-18-6-19-33-44)51(75-58(66)43-30-16-5-17-31-43)48(73-61)38-71-55(63)40-24-10-2-11-25-40/h1-35,46-53,61H,36-38H2.

What are the key properties of [3,5-dibenzoyloxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

[3,5-dibenzoyloxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1055.05 g/mol, XLogP of 8.34, 18 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dibenzoyloxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 90978260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).