(3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate

C12H16O4 — CID 572901

IUPAC(3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate
SMILESCC(=O)OC1CC=CC2(C)C(=O)OCC12C
InChIInChI=1S/C12H16O4/c1-8(13)16-9-5-4-6-11(2)10(14)15-7-12(9,11)3/h4,6,9H,5,7H2,1-3H3
InChIKeyYLKOYDKMJDLRQR-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.45
Rot. Bonds1

About (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate

(3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate (PubChem CID 572901) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate.

Molecular Properties

Compound Name(3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate
PubChem CID572901
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate
SMILESCC(=O)OC1CC=CC2(C)C(=O)OCC12C
InChIInChI=1S/C12H16O4/c1-8(13)16-9-5-4-6-11(2)10(14)15-7-12(9,11)3/h4,6,9H,5,7H2,1-3H3
InChIKeyYLKOYDKMJDLRQR-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate?
The IUPAC name of (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate (CID 572901) is (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate.
What is the SMILES notation for (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate?
The canonical SMILES for (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate is CC(=O)OC1CC=CC2(C)C(=O)OCC12C.
What is the InChIKey of (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate?
The InChIKey is YLKOYDKMJDLRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(13)16-9-5-4-6-11(2)10(14)15-7-12(9,11)3/h4,6,9H,5,7H2,1-3H3.
What are the key properties of (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate?
(3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate has a molecular weight of 224.26 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate is sourced from PubChem (CID 572901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).