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

C30H42O20 — CID 162939264

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

[4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate (PubChem CID 162939264) has the molecular formula C30H42O20 and a molecular weight of 722.65 g/mol. Its IUPAC name is [4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate
• PubChem CID: 162939264
• Molecular Formula: C30H42O20
• Molecular Weight: 722.65 g/mol
• Exact Mass: 722.23
• IUPAC Name: [4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate
• SMILES: COC1OCC(OC2OCC(OC(C)=O)C(OC(C)=O)C2OC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C30H42O20/c1-12(31)42-19-10-41-30(26(48-18(7)37)22(19)44-14(3)33)50-27-23(45-15(4)34)20(43-13(2)32)9-40-29(27)49-21-11-39-28(38-8)25(47-17(6)36)24(21)46-16(5)35/h19-30H,9-11H2,1-8H3
• InChIKey: QOQDZPYIBYMSAL-UHFFFAOYSA-N
• XLogP: -1.01
• TPSA: 239.48 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.65
LogP ≤ 5	-1.01
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 [4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate?

The IUPAC name of [4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate (CID 162939264) is [4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate.

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

The canonical SMILES for [4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate is COC1OCC(OC2OCC(OC(C)=O)C(OC(C)=O)C2OC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.

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

The InChIKey is QOQDZPYIBYMSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O20/c1-12(31)42-19-10-41-30(26(48-18(7)37)22(19)44-14(3)33)50-27-23(45-15(4)34)20(43-13(2)32)9-40-29(27)49-21-11-39-28(38-8)25(47-17(6)36)24(21)46-16(5)35/h19-30H,9-11H2,1-8H3.

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

[4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate has a molecular weight of 722.65 g/mol, XLogP of -1.01, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate is sourced from PubChem (CID 162939264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).