[3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate

C36H46O20 — CID 162876511

About [3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate

[3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate (PubChem CID 162876511) has the molecular formula C36H46O20 and a molecular weight of 798.74 g/mol. Its IUPAC name is [3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate.

Molecular Properties

• Compound Name: [3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate
• PubChem CID: 162876511
• Molecular Formula: C36H46O20
• Molecular Weight: 798.74 g/mol
• Exact Mass: 798.26
• IUPAC Name: [3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate
• SMILES: CC(=O)OC1OCC(OC2OCC(OC3OCC(OCc4ccccc4)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C36H46O20/c1-17(37)48-28-25(44-13-24-11-9-8-10-12-24)14-45-35(31(28)51-20(4)40)55-27-16-47-36(33(53-22(6)42)30(27)50-19(3)39)56-26-15-46-34(54-23(7)43)32(52-21(5)41)29(26)49-18(2)38/h8-12,25-36H,13-16H2,1-7H3
• InChIKey: BDLWZQWGFRKAGP-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 239.48 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.74
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate?

The IUPAC name of [3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate (CID 162876511) is [3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate.

What is the SMILES notation for [3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate?

The canonical SMILES for [3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate is CC(=O)OC1OCC(OC2OCC(OC3OCC(OCc4ccccc4)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate?

The InChIKey is BDLWZQWGFRKAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O20/c1-17(37)48-28-25(44-13-24-11-9-8-10-12-24)14-45-35(31(28)51-20(4)40)55-27-16-47-36(33(53-22(6)42)30(27)50-19(3)39)56-26-15-46-34(54-23(7)43)32(52-21(5)41)29(26)49-18(2)38/h8-12,25-36H,13-16H2,1-7H3.

What are the key properties of [3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate?

[3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate has a molecular weight of 798.74 g/mol, XLogP of 0.56, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate is sourced from PubChem (CID 162876511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).