[(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] acetate

C12H16O4 — CID 86575060

IUPAC[(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] acetate
SMILESCC(=O)O[C@@]12C[C@H](C)CCC1=C(C)C(=O)O2
InChIInChI=1S/C12H16O4/c1-7-4-5-10-8(2)11(14)16-12(10,6-7)15-9(3)13/h7H,4-6H2,1-3H3/t7-,12-/m1/s1
InChIKeyZNLYCZQVVWGFFC-JMCQJSRRSA-N
MW224.26 g/mol
LogP1.94
Rot. Bonds1

About [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] acetate

[(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] acetate (PubChem CID 86575060) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] acetate.

Molecular Properties

Compound Name[(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] acetate
PubChem CID86575060
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name[(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] acetate
SMILESCC(=O)O[C@@]12C[C@H](C)CCC1=C(C)C(=O)O2
InChIInChI=1S/C12H16O4/c1-7-4-5-10-8(2)11(14)16-12(10,6-7)15-9(3)13/h7H,4-6H2,1-3H3/t7-,12-/m1/s1
InChIKeyZNLYCZQVVWGFFC-JMCQJSRRSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] acetate?
The IUPAC name of [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] acetate (CID 86575060) is [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] acetate.
What is the SMILES notation for [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] acetate?
The canonical SMILES for [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] acetate is CC(=O)O[C@@]12C[C@H](C)CCC1=C(C)C(=O)O2.
What is the InChIKey of [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] acetate?
The InChIKey is ZNLYCZQVVWGFFC-JMCQJSRRSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-4-5-10-8(2)11(14)16-12(10,6-7)15-9(3)13/h7H,4-6H2,1-3H3/t7-,12-/m1/s1.
What are the key properties of [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] acetate?
[(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] acetate has a molecular weight of 224.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] acetate is sourced from PubChem (CID 86575060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).