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

C62H52O17 — CID 118963626

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

[4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 118963626) has the molecular formula C62H52O17 and a molecular weight of 1069.08 g/mol. Its IUPAC name is [4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 118963626
• Molecular Formula: C62H52O17
• Molecular Weight: 1069.08 g/mol
• Exact Mass: 1068.32
• IUPAC Name: [4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: CC1C(COC(=O)c2ccccc2)OC(OC2C(COC(=O)c3ccccc3)OC(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C62H52O17/c1-39-47(37-70-54(63)40-23-9-2-10-24-40)72-61(52(76-58(67)44-31-17-6-18-32-44)49(39)74-56(65)42-27-13-4-14-28-42)78-50-48(38-71-55(64)41-25-11-3-12-26-41)73-62(79-60(69)46-35-21-8-22-36-46)53(77-59(68)45-33-19-7-20-34-45)51(50)75-57(66)43-29-15-5-16-30-43/h2-36,39,47-53,61-62H,37-38H2,1H3
• InChIKey: AWKWQZASSOGERR-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 211.79 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.08
LogP ≤ 5	8.93
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 [4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate (CID 118963626) is [4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate.

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

The canonical SMILES for [4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate is CC1C(COC(=O)c2ccccc2)OC(OC2C(COC(=O)c3ccccc3)OC(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

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

The InChIKey is AWKWQZASSOGERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H52O17/c1-39-47(37-70-54(63)40-23-9-2-10-24-40)72-61(52(76-58(67)44-31-17-6-18-32-44)49(39)74-56(65)42-27-13-4-14-28-42)78-50-48(38-71-55(64)41-25-11-3-12-26-41)73-62(79-60(69)46-35-21-8-22-36-46)53(77-59(68)45-33-19-7-20-34-45)51(50)75-57(66)43-29-15-5-16-30-43/h2-36,39,47-53,61-62H,37-38H2,1H3.

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

[4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1069.08 g/mol, XLogP of 8.93, 18 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 118963626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).