[4-[(3-acetyloxy-1-oxo-3H-2-benzofuran-4-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate

C21H16O8 — CID 23314253

IUPAC[4-[(3-acetyloxy-1-oxo-3H-2-benzofuran-4-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate
SMILESCC(=O)OC1OC(=O)c2c(Cc3cccc4c3C(OC(C)=O)OC4=O)cccc21
InChIInChI=1S/C21H16O8/c1-10(22)26-20-15-8-4-5-12(16(15)19(25)29-20)9-13-6-3-7-14-17(13)21(27-11(2)23)28-18(14)24/h3-8,20-21H,9H2,1-2H3
InChIKeyKBBXRSCTLBMRBU-UHFFFAOYSA-N
MW396.35 g/mol
LogP2.74
Rot. Bonds4

About [4-[(3-acetyloxy-1-oxo-3H-2-benzofuran-4-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate

[4-[(3-acetyloxy-1-oxo-3H-2-benzofuran-4-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate (PubChem CID 23314253) has the molecular formula C21H16O8 and a molecular weight of 396.35 g/mol. Its IUPAC name is [4-[(3-acetyloxy-1-oxo-3H-2-benzofuran-4-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[4-[(3-acetyloxy-1-oxo-3H-2-benzofuran-4-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate
PubChem CID23314253
Molecular FormulaC21H16O8
Molecular Weight396.35 g/mol
Exact Mass396.08
IUPAC Name[4-[(3-acetyloxy-1-oxo-3H-2-benzofuran-4-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate
SMILESCC(=O)OC1OC(=O)c2c(Cc3cccc4c3C(OC(C)=O)OC4=O)cccc21
InChIInChI=1S/C21H16O8/c1-10(22)26-20-15-8-4-5-12(16(15)19(25)29-20)9-13-6-3-7-14-17(13)21(27-11(2)23)28-18(14)24/h3-8,20-21H,9H2,1-2H3
InChIKeyKBBXRSCTLBMRBU-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 [4-[(3-acetyloxy-1-oxo-3H-2-benzofuran-4-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate?
The IUPAC name of [4-[(3-acetyloxy-1-oxo-3H-2-benzofuran-4-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate (CID 23314253) is [4-[(3-acetyloxy-1-oxo-3H-2-benzofuran-4-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate.
What is the SMILES notation for [4-[(3-acetyloxy-1-oxo-3H-2-benzofuran-4-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate?
The canonical SMILES for [4-[(3-acetyloxy-1-oxo-3H-2-benzofuran-4-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate is CC(=O)OC1OC(=O)c2c(Cc3cccc4c3C(OC(C)=O)OC4=O)cccc21.
What is the InChIKey of [4-[(3-acetyloxy-1-oxo-3H-2-benzofuran-4-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate?
The InChIKey is KBBXRSCTLBMRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O8/c1-10(22)26-20-15-8-4-5-12(16(15)19(25)29-20)9-13-6-3-7-14-17(13)21(27-11(2)23)28-18(14)24/h3-8,20-21H,9H2,1-2H3.
What are the key properties of [4-[(3-acetyloxy-1-oxo-3H-2-benzofuran-4-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate?
[4-[(3-acetyloxy-1-oxo-3H-2-benzofuran-4-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 [4-[(3-acetyloxy-1-oxo-3H-2-benzofuran-4-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate is sourced from PubChem (CID 23314253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).