[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate

C11H12O5 — CID 91982761

IUPAC[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C=CC(=O)C[C@@H]1C(=O)CO2
InChIInChI=1S/C11H12O5/c1-7(12)15-6-11-3-2-8(13)4-9(11)10(14)5-16-11/h2-3,9H,4-6H2,1H3/t9-,11+/m1/s1
InChIKeyINMVYQJFPSMIEF-KOLCDFICSA-N
MW224.21 g/mol
LogP0.03
Rot. Bonds2

About [(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate

[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate (PubChem CID 91982761) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is [(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate
PubChem CID91982761
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C=CC(=O)C[C@@H]1C(=O)CO2
InChIInChI=1S/C11H12O5/c1-7(12)15-6-11-3-2-8(13)4-9(11)10(14)5-16-11/h2-3,9H,4-6H2,1H3/t9-,11+/m1/s1
InChIKeyINMVYQJFPSMIEF-KOLCDFICSA-N
XLogP0.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate?
The IUPAC name of [(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate (CID 91982761) is [(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate.
What is the SMILES notation for [(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate?
The canonical SMILES for [(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate is CC(=O)OC[C@@]12C=CC(=O)C[C@@H]1C(=O)CO2.
What is the InChIKey of [(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate?
The InChIKey is INMVYQJFPSMIEF-KOLCDFICSA-N. The full InChI is InChI=1S/C11H12O5/c1-7(12)15-6-11-3-2-8(13)4-9(11)10(14)5-16-11/h2-3,9H,4-6H2,1H3/t9-,11+/m1/s1.
What are the key properties of [(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate?
[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate has a molecular weight of 224.21 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate is sourced from PubChem (CID 91982761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).