[6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate

C21H14O9 — CID 23314202

IUPAC[6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate
SMILESCC(=O)OC1OC(=O)c2ccc(C(=O)c3ccc4c(c3)C(OC(C)=O)OC4=O)cc21
InChIInChI=1S/C21H14O9/c1-9(22)27-20-15-7-11(3-5-13(15)18(25)29-20)17(24)12-4-6-14-16(8-12)21(28-10(2)23)30-19(14)26/h3-8,20-21H,1-2H3
InChIKeySVKAVZLDHVEYCL-UHFFFAOYSA-N
MW410.33 g/mol
LogP2.38
Rot. Bonds4

About [6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate

[6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate (PubChem CID 23314202) has the molecular formula C21H14O9 and a molecular weight of 410.33 g/mol. Its IUPAC name is [6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate
PubChem CID23314202
Molecular FormulaC21H14O9
Molecular Weight410.33 g/mol
Exact Mass410.06
IUPAC Name[6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate
SMILESCC(=O)OC1OC(=O)c2ccc(C(=O)c3ccc4c(c3)C(OC(C)=O)OC4=O)cc21
InChIInChI=1S/C21H14O9/c1-9(22)27-20-15-7-11(3-5-13(15)18(25)29-20)17(24)12-4-6-14-16(8-12)21(28-10(2)23)30-19(14)26/h3-8,20-21H,1-2H3
InChIKeySVKAVZLDHVEYCL-UHFFFAOYSA-N
XLogP2.38
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate?
The IUPAC name of [6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate (CID 23314202) is [6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate.
What is the SMILES notation for [6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate?
The canonical SMILES for [6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate is CC(=O)OC1OC(=O)c2ccc(C(=O)c3ccc4c(c3)C(OC(C)=O)OC4=O)cc21.
What is the InChIKey of [6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate?
The InChIKey is SVKAVZLDHVEYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O9/c1-9(22)27-20-15-7-11(3-5-13(15)18(25)29-20)17(24)12-4-6-14-16(8-12)21(28-10(2)23)30-19(14)26/h3-8,20-21H,1-2H3.
What are the key properties of [6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate?
[6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate has a molecular weight of 410.33 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate is sourced from PubChem (CID 23314202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).