[(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate

C13H15BrO4 — CID 70689164

IUPAC[(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
SMILESC/C(=C\1/CO[C@]2([C@@H]1CC(=O)C(=C2)Br)C)/OC(=O)C
InChIInChI=1S/C13H15BrO4/c1-7(18-8(2)15)9-6-17-13(3)5-11(14)12(16)4-10(9)13/h5,10H,4,6H2,1-3H3/b9-7+/t10-,13-/m1/s1
InChIKeyUTDVZVHWFMIOJV-JTVYLNILSA-N
MW315.16 g/mol
LogP0.90
Rot. Bonds2

About [(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate

[(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate (PubChem CID 70689164) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is [(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
PubChem CID70689164
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name[(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
SMILESC/C(=C\1/CO[C@]2([C@@H]1CC(=O)C(=C2)Br)C)/OC(=O)C
InChIInChI=1S/C13H15BrO4/c1-7(18-8(2)15)9-6-17-13(3)5-11(14)12(16)4-10(9)13/h5,10H,4,6H2,1-3H3/b9-7+/t10-,13-/m1/s1
InChIKeyUTDVZVHWFMIOJV-JTVYLNILSA-N
XLogP0.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity477

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(1Z)-1-[(3aR,7aR)-6,7a-dimethyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 70687089
[(1Z)-1-[(3aR,7aR)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
CID 70687090
7-Bromo-4,9-dimethyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
CID 12166823
[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482026
[(1Z)-1-[(3aS,7aS)-6,7a-dimethyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482032
[(1Z)-1-[(3aS,7aS)-6-bromo-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482036
ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate
CID 134968073
[(1Z)-1-[(3aR,7aR)-7a-ethyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 72164780
[(1Z)-1-[(3aR,7aR)-5-oxo-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 72164781
[(1Z)-1-[(3aR,7aR)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102444104
[(1Z)-1-[(3aS,7aR)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482028
[(1E)-1-[(3aS,7aS)-5-bromo-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate
CID 102482030

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate?
The IUPAC name of [(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate (CID 70689164) is [(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate.
What is the SMILES notation for [(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate?
The canonical SMILES for [(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate is C/C(=C\1/CO[C@]2([C@@H]1CC(=O)C(=C2)Br)C)/OC(=O)C.
What is the InChIKey of [(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate?
The InChIKey is UTDVZVHWFMIOJV-JTVYLNILSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-7(18-8(2)15)9-6-17-13(3)5-11(14)12(16)4-10(9)13/h5,10H,4,6H2,1-3H3/b9-7+/t10-,13-/m1/s1.
What are the key properties of [(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate?
[(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate has a molecular weight of 315.16 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate is sourced from PubChem (CID 70689164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).