(1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate

C12H16O4 — CID 144795396

IUPAC(1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate
SMILESCC(=O)OC1=CC2C(=O)OC(C)C2CC1C
InChIInChI=1S/C12H16O4/c1-6-4-9-7(2)15-12(14)10(9)5-11(6)16-8(3)13/h5-7,9-10H,4H2,1-3H3
InChIKeyCTJGNLAJAYKLSA-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.65
Rot. Bonds1

About (1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate

(1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate (PubChem CID 144795396) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate.

Molecular Properties

Compound Name(1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate
PubChem CID144795396
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate
SMILESCC(=O)OC1=CC2C(=O)OC(C)C2CC1C
InChIInChI=1S/C12H16O4/c1-6-4-9-7(2)15-12(14)10(9)5-11(6)16-8(3)13/h5-7,9-10H,4H2,1-3H3
InChIKeyCTJGNLAJAYKLSA-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,6-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
CID 143261576
(2-bromo-5-oxo-2H-furan-3-yl) acetate
CID 14526742
[(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate
CID 72708602
(3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate
CID 138976903
(3-oxo-2-azabicyclo[2.2.0]hex-5-en-5-yl) acetate
CID 13163113
(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate
CID 170231141
(3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one
CID 91061020
[(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate
CID 100977147
[(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate
CID 45276364
[(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
CID 11096654
[12-acetyloxy-14-(hydroxymethyl)-2,10-dioxo-7-tricyclo[9.4.0.03,8]pentadeca-3(8),4,6,12,14-pentaenyl] acetate
CID 143834482
(2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate
CID 22173228

Frequently Asked Questions

What is the IUPAC name of (1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate?
The IUPAC name of (1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate (CID 144795396) is (1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate.
What is the SMILES notation for (1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate?
The canonical SMILES for (1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate is CC(=O)OC1=CC2C(=O)OC(C)C2CC1C.
What is the InChIKey of (1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate?
The InChIKey is CTJGNLAJAYKLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-6-4-9-7(2)15-12(14)10(9)5-11(6)16-8(3)13/h5-7,9-10H,4H2,1-3H3.
What are the key properties of (1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate?
(1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate has a molecular weight of 224.26 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate is sourced from PubChem (CID 144795396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).