[5-acetyloxy-6-(1,2-dibenzoyloxyethyl)-2-(furan-2-yl)-1,3-dioxan-4-yl]methyl benzoate

C34H30O11 — CID 134337596

About [5-acetyloxy-6-(1,2-dibenzoyloxyethyl)-2-(furan-2-yl)-1,3-dioxan-4-yl]methyl benzoate

[5-acetyloxy-6-(1,2-dibenzoyloxyethyl)-2-(furan-2-yl)-1,3-dioxan-4-yl]methyl benzoate (PubChem CID 134337596) has the molecular formula C34H30O11 and a molecular weight of 614.60 g/mol. Its IUPAC name is [5-acetyloxy-6-(1,2-dibenzoyloxyethyl)-2-(furan-2-yl)-1,3-dioxan-4-yl]methyl benzoate.

Molecular Properties

• Compound Name: [5-acetyloxy-6-(1,2-dibenzoyloxyethyl)-2-(furan-2-yl)-1,3-dioxan-4-yl]methyl benzoate
• PubChem CID: 134337596
• Molecular Formula: C34H30O11
• Molecular Weight: 614.60 g/mol
• Exact Mass: 614.18
• IUPAC Name: [5-acetyloxy-6-(1,2-dibenzoyloxyethyl)-2-(furan-2-yl)-1,3-dioxan-4-yl]methyl benzoate
• SMILES: CC(=O)OC1C(COC(=O)c2ccccc2)OC(c2ccco2)OC1C(COC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C34H30O11/c1-22(35)42-29-28(21-41-32(37)24-14-7-3-8-15-24)44-34(26-18-11-19-39-26)45-30(29)27(43-33(38)25-16-9-4-10-17-25)20-40-31(36)23-12-5-2-6-13-23/h2-19,27-30,34H,20-21H2,1H3
• InChIKey: QZYDRJMOKWDMQR-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 136.80 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.60
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-6-(1,2-dibenzoyloxyethyl)-2-(furan-2-yl)-1,3-dioxan-4-yl]methyl benzoate?

The IUPAC name of [5-acetyloxy-6-(1,2-dibenzoyloxyethyl)-2-(furan-2-yl)-1,3-dioxan-4-yl]methyl benzoate (CID 134337596) is [5-acetyloxy-6-(1,2-dibenzoyloxyethyl)-2-(furan-2-yl)-1,3-dioxan-4-yl]methyl benzoate.

What is the SMILES notation for [5-acetyloxy-6-(1,2-dibenzoyloxyethyl)-2-(furan-2-yl)-1,3-dioxan-4-yl]methyl benzoate?

The canonical SMILES for [5-acetyloxy-6-(1,2-dibenzoyloxyethyl)-2-(furan-2-yl)-1,3-dioxan-4-yl]methyl benzoate is CC(=O)OC1C(COC(=O)c2ccccc2)OC(c2ccco2)OC1C(COC(=O)c1ccccc1)OC(=O)c1ccccc1.

What is the InChIKey of [5-acetyloxy-6-(1,2-dibenzoyloxyethyl)-2-(furan-2-yl)-1,3-dioxan-4-yl]methyl benzoate?

The InChIKey is QZYDRJMOKWDMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O11/c1-22(35)42-29-28(21-41-32(37)24-14-7-3-8-15-24)44-34(26-18-11-19-39-26)45-30(29)27(43-33(38)25-16-9-4-10-17-25)20-40-31(36)23-12-5-2-6-13-23/h2-19,27-30,34H,20-21H2,1H3.

What are the key properties of [5-acetyloxy-6-(1,2-dibenzoyloxyethyl)-2-(furan-2-yl)-1,3-dioxan-4-yl]methyl benzoate?

[5-acetyloxy-6-(1,2-dibenzoyloxyethyl)-2-(furan-2-yl)-1,3-dioxan-4-yl]methyl benzoate has a molecular weight of 614.60 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetyloxy-6-(1,2-dibenzoyloxyethyl)-2-(furan-2-yl)-1,3-dioxan-4-yl]methyl benzoate is sourced from PubChem (CID 134337596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).