[3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate

C24H24O13 — CID 4300597

About [3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 4300597) has the molecular formula C24H24O13 and a molecular weight of 520.44 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 4300597
• Molecular Formula: C24H24O13
• Molecular Weight: 520.44 g/mol
• Exact Mass: 520.12
• IUPAC Name: [3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OC2=CC(=O)c3cccc(O)c3C2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C24H24O13/c1-10(25)32-9-18-21(33-11(2)26)22(34-12(3)27)23(35-13(4)28)24(37-18)36-17-8-16(30)14-6-5-7-15(29)19(14)20(17)31/h5-8,18,21-24,29H,9H2,1-4H3
• InChIKey: CSKWWVYJAXDCIP-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 178.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate (CID 4300597) is [3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC2=CC(=O)c3cccc(O)c3C2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?

The InChIKey is CSKWWVYJAXDCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O13/c1-10(25)32-9-18-21(33-11(2)26)22(34-12(3)27)23(35-13(4)28)24(37-18)36-17-8-16(30)14-6-5-7-15(29)19(14)20(17)31/h5-8,18,21-24,29H,9H2,1-4H3.

What are the key properties of [3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 520.44 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 4300597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).