[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate

C13H16O4 — CID 102482026

IUPAC[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
SMILESCC(=O)O/C(C)=C1\CO[C@@]2(C)C=CC(=O)C[C@@H]12
InChIInChI=1S/C13H16O4/c1-8(17-9(2)14)11-7-16-13(3)5-4-10(15)6-12(11)13/h4-5,12H,6-7H2,1-3H3/b11-8+/t12-,13-/m0/s1
InChIKeyLFGGNMCAHPUOAA-DPGNGVPNSA-N
MW236.27 g/mol
LogP1.76
Rot. Bonds1

About [(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate

[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate (PubChem CID 102482026) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
PubChem CID102482026
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
SMILESCC(=O)O/C(C)=C1\CO[C@@]2(C)C=CC(=O)C[C@@H]12
InChIInChI=1S/C13H16O4/c1-8(17-9(2)14)11-7-16-13(3)5-4-10(15)6-12(11)13/h4-5,12H,6-7H2,1-3H3/b11-8+/t12-,13-/m0/s1
InChIKeyLFGGNMCAHPUOAA-DPGNGVPNSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate
CID 102345881
[(1Z)-1-[(3aR,5R,7aS)-6-bromo-5-hydroxy-7a-methyl-4,5-dihydro-3aH-1-benzofuran-3-ylidene]ethyl] acetate
CID 70682853
[(1Z)-1-[(3aR,7aR)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
CID 70687090
(3E,3aR,7aR)-3-[(3-methoxy-4-methylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
CID 122393187
(3E,3aR,7aR)-7a-methyl-3-(phenanthren-9-ylmethylidene)-3a,4-dihydro-1-benzofuran-5-one
CID 122393201
tert-butyl (3aR,7aR)-3,7a-dimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate
CID 102435346
(6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate
CID 14237481
[(1E)-1-[(1R,4S)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethyl] acetate
CID 10560301
6,6-dimethylpyran-3-one
CID 12739723
(4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one
CID 164781620
methyl (Z)-2-(4-acetylphenyl)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)but-2-enoate
CID 175519753
[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate
CID 10559066

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate?
The IUPAC name of [(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate (CID 102482026) is [(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate.
What is the SMILES notation for [(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate?
The canonical SMILES for [(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate is CC(=O)O/C(C)=C1\CO[C@@]2(C)C=CC(=O)C[C@@H]12.
What is the InChIKey of [(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate?
The InChIKey is LFGGNMCAHPUOAA-DPGNGVPNSA-N. The full InChI is InChI=1S/C13H16O4/c1-8(17-9(2)14)11-7-16-13(3)5-4-10(15)6-12(11)13/h4-5,12H,6-7H2,1-3H3/b11-8+/t12-,13-/m0/s1.
What are the key properties of [(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate?
[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate has a molecular weight of 236.27 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate is sourced from PubChem (CID 102482026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).