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

C25H26O14 — CID 162998731

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

[3,4,5-triacetyloxy-6-(5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 162998731) has the molecular formula C25H26O14 and a molecular weight of 550.47 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-(5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 162998731
• Molecular Formula: C25H26O14
• Molecular Weight: 550.47 g/mol
• Exact Mass: 550.13
• IUPAC Name: [3,4,5-triacetyloxy-6-(5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OC2=C(C)C(=O)c3c(O)ccc(O)c3C2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C25H26O14/c1-9-19(32)17-14(30)6-7-15(31)18(17)20(33)21(9)39-25-24(37-13(5)29)23(36-12(4)28)22(35-11(3)27)16(38-25)8-34-10(2)26/h6-7,16,22-25,30-31H,8H2,1-5H3
• InChIKey: MCRNXFBUNYEMLM-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 198.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.47
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3,4,5-triacetyloxy-6-(5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate (CID 162998731) is [3,4,5-triacetyloxy-6-(5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [3,4,5-triacetyloxy-6-(5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC2=C(C)C(=O)c3c(O)ccc(O)c3C2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

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

The InChIKey is MCRNXFBUNYEMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O14/c1-9-19(32)17-14(30)6-7-15(31)18(17)20(33)21(9)39-25-24(37-13(5)29)23(36-12(4)28)22(35-11(3)27)16(38-25)8-34-10(2)26/h6-7,16,22-25,30-31H,8H2,1-5H3.

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

[3,4,5-triacetyloxy-6-(5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 550.47 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-(5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162998731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).