(3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) acetate

C11H16O4 — CID 118504351

IUPAC(3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) acetate
SMILESCC(=O)OC12CCCCC1OC(=O)C2C
InChIInChI=1S/C11H16O4/c1-7-10(13)14-9-5-3-4-6-11(7,9)15-8(2)12/h7,9H,3-6H2,1-2H3
InChIKeyFOSMLGNXFPDLJT-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.42
Rot. Bonds1

About (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) acetate

(3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) acetate (PubChem CID 118504351) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) acetate.

Molecular Properties

Compound Name(3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) acetate
PubChem CID118504351
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) acetate
SMILESCC(=O)OC12CCCCC1OC(=O)C2C
InChIInChI=1S/C11H16O4/c1-7-10(13)14-9-5-3-4-6-11(7,9)15-8(2)12/h7,9H,3-6H2,1-2H3
InChIKeyFOSMLGNXFPDLJT-UHFFFAOYSA-N
XLogP1.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) acetate?
The IUPAC name of (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) acetate (CID 118504351) is (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) acetate.
What is the SMILES notation for (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) acetate?
The canonical SMILES for (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) acetate is CC(=O)OC12CCCCC1OC(=O)C2C.
What is the InChIKey of (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) acetate?
The InChIKey is FOSMLGNXFPDLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7-10(13)14-9-5-3-4-6-11(7,9)15-8(2)12/h7,9H,3-6H2,1-2H3.
What are the key properties of (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) acetate?
(3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) acetate has a molecular weight of 212.24 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) acetate is sourced from PubChem (CID 118504351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).