acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury

C17H24HgO12 — CID 16683697

About acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury

acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury (PubChem CID 16683697) has the molecular formula C17H24HgO12 and a molecular weight of 620.96 g/mol. Its IUPAC name is acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury.

Molecular Properties

• Compound Name: acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury
• PubChem CID: 16683697
• Molecular Formula: C17H24HgO12
• Molecular Weight: 620.96 g/mol
• Exact Mass: 622.10
• IUPAC Name: acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury
• SMILES: COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1(OC(C)=O)[Hg]OC(C)=O
• InChI: InChI=1S/C15H21O10.C2H4O2.Hg/c1-7(16)21-6-11-12(22-8(2)17)13(23-9(3)18)14(24-10(4)19)15(20-5)25-11;1-2(3)4;/h11-13,15H,6H2,1-5H3;1H3,(H,3,4);/q;;+1/p-1
• InChIKey: TVOABGMBSXNVEA-UHFFFAOYSA-M
• XLogP: -0.40
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.96
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury?

The IUPAC name of acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury (CID 16683697) is acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury.

What is the SMILES notation for acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury?

The canonical SMILES for acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury is COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1(OC(C)=O)[Hg]OC(C)=O.

What is the InChIKey of acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury?

The InChIKey is TVOABGMBSXNVEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21O10.C2H4O2.Hg/c1-7(16)21-6-11-12(22-8(2)17)13(23-9(3)18)14(24-10(4)19)15(20-5)25-11;1-2(3)4;/h11-13,15H,6H2,1-5H3;1H3,(H,3,4);/q;;+1/p-1.

What are the key properties of acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury?

acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury has a molecular weight of 620.96 g/mol, XLogP of -0.40, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury is sourced from PubChem (CID 16683697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).