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

C12H16O4 — CID 4135982

IUPAC(3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate
SMILESCC(=O)OC1CC=C(C)C2COC(=O)C12C
InChIInChI=1S/C12H16O4/c1-7-4-5-10(16-8(2)13)12(3)9(7)6-15-11(12)14/h4,9-10H,5-6H2,1-3H3
InChIKeyPWTCBAZSVTUBBJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.45
Rot. Bonds1

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

(3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate (PubChem CID 4135982) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate.

Molecular Properties

Compound Name(3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate
PubChem CID4135982
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate
SMILESCC(=O)OC1CC=C(C)C2COC(=O)C12C
InChIInChI=1S/C12H16O4/c1-7-4-5-10(16-8(2)13)12(3)9(7)6-15-11(12)14/h4,9-10H,5-6H2,1-3H3
InChIKeyPWTCBAZSVTUBBJ-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'}

Analyze (3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(8R)-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] acetate
CID 91748551
[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 122367736
(9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate
CID 78173140
(8-acetyloxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-9-yl) 4-hydroxy-2-methylbut-2-enoate
CID 163056274
[(3aS,5aS,6S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 163014836
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 25171948
[(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate
CID 134864656
[(5aR,7S,9aS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate
CID 162899254
[(1S,2S,3S,7S,8S,9R,10R,12Z,14S,17R)-2,10-diacetyloxy-9-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate
CID 11477661
[(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate
CID 162936949
[(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate
CID 6475699
[(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate
CID 15884916

Frequently Asked Questions

What is the IUPAC name of (3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate?
The IUPAC name of (3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate (CID 4135982) is (3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate.
What is the SMILES notation for (3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate?
The canonical SMILES for (3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate is CC(=O)OC1CC=C(C)C2COC(=O)C12C.
What is the InChIKey of (3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate?
The InChIKey is PWTCBAZSVTUBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-4-5-10(16-8(2)13)12(3)9(7)6-15-11(12)14/h4,9-10H,5-6H2,1-3H3.
What are the key properties of (3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate?
(3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-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,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate is sourced from PubChem (CID 4135982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).