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

C21H16O8 — CID 23314247

IUPAC[5-[(1-acetyloxy-3-oxo-1H-2-benzofuran-5-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate
SMILESCC(=O)OC1OC(=O)c2cc(Cc3ccc4c(c3)C(=O)OC4OC(C)=O)ccc21
InChIInChI=1S/C21H16O8/c1-10(22)26-20-14-5-3-12(8-16(14)18(24)28-20)7-13-4-6-15-17(9-13)19(25)29-21(15)27-11(2)23/h3-6,8-9,20-21H,7H2,1-2H3
InChIKeyQWEGSPDHYVMBQO-UHFFFAOYSA-N
MW396.35 g/mol
LogP2.74
Rot. Bonds4

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

[5-[(1-acetyloxy-3-oxo-1H-2-benzofuran-5-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate (PubChem CID 23314247) has the molecular formula C21H16O8 and a molecular weight of 396.35 g/mol. Its IUPAC name is [5-[(1-acetyloxy-3-oxo-1H-2-benzofuran-5-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[5-[(1-acetyloxy-3-oxo-1H-2-benzofuran-5-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate
PubChem CID23314247
Molecular FormulaC21H16O8
Molecular Weight396.35 g/mol
Exact Mass396.08
IUPAC Name[5-[(1-acetyloxy-3-oxo-1H-2-benzofuran-5-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate
SMILESCC(=O)OC1OC(=O)c2cc(Cc3ccc4c(c3)C(=O)OC4OC(C)=O)ccc21
InChIInChI=1S/C21H16O8/c1-10(22)26-20-14-5-3-12(8-16(14)18(24)28-20)7-13-4-6-15-17(9-13)19(25)29-21(15)27-11(2)23/h3-6,8-9,20-21H,7H2,1-2H3
InChIKeyQWEGSPDHYVMBQO-UHFFFAOYSA-N
XLogP2.74
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[(1-acetyloxy-3-oxo-1H-2-benzofuran-5-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate?
The IUPAC name of [5-[(1-acetyloxy-3-oxo-1H-2-benzofuran-5-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate (CID 23314247) is [5-[(1-acetyloxy-3-oxo-1H-2-benzofuran-5-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate.
What is the SMILES notation for [5-[(1-acetyloxy-3-oxo-1H-2-benzofuran-5-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate?
The canonical SMILES for [5-[(1-acetyloxy-3-oxo-1H-2-benzofuran-5-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate is CC(=O)OC1OC(=O)c2cc(Cc3ccc4c(c3)C(=O)OC4OC(C)=O)ccc21.
What is the InChIKey of [5-[(1-acetyloxy-3-oxo-1H-2-benzofuran-5-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate?
The InChIKey is QWEGSPDHYVMBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O8/c1-10(22)26-20-14-5-3-12(8-16(14)18(24)28-20)7-13-4-6-15-17(9-13)19(25)29-21(15)27-11(2)23/h3-6,8-9,20-21H,7H2,1-2H3.
What are the key properties of [5-[(1-acetyloxy-3-oxo-1H-2-benzofuran-5-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate?
[5-[(1-acetyloxy-3-oxo-1H-2-benzofuran-5-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate has a molecular weight of 396.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1-acetyloxy-3-oxo-1H-2-benzofuran-5-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate is sourced from PubChem (CID 23314247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).