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

C14H17BrO4 — CID 102482036

IUPAC[(1Z)-1-[(3aS,7aS)-6-bromo-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
SMILESCC(=O)O/C(C)=C1\CO[C@@]2(C)C=C(Br)C(=O)C[C@@]12C
InChIInChI=1S/C14H17BrO4/c1-8(19-9(2)16)10-7-18-14(4)5-11(15)12(17)6-13(10,14)3/h5H,6-7H2,1-4H3/b10-8+/t13-,14-/m0/s1
InChIKeyUOZNEKKJWQFWNB-DBSLZISTSA-N
MW329.19 g/mol
LogP2.87
Rot. Bonds1

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

[(1Z)-1-[(3aS,7aS)-6-bromo-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate (PubChem CID 102482036) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is [(1Z)-1-[(3aS,7aS)-6-bromo-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(1Z)-1-[(3aS,7aS)-6-bromo-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
PubChem CID102482036
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name[(1Z)-1-[(3aS,7aS)-6-bromo-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
SMILESCC(=O)O/C(C)=C1\CO[C@@]2(C)C=C(Br)C(=O)C[C@@]12C
InChIInChI=1S/C14H17BrO4/c1-8(19-9(2)16)10-7-18-14(4)5-11(15)12(17)6-13(10,14)3/h5H,6-7H2,1-4H3/b10-8+/t13-,14-/m0/s1
InChIKeyUOZNEKKJWQFWNB-DBSLZISTSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.87
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)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
CID 70687090
[(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 70689164
[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482026
[(1Z)-1-[(3aR,7aR)-7a-ethyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 72164780
[(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
[(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482035

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-[(3aS,7aS)-6-bromo-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate?
The IUPAC name of [(1Z)-1-[(3aS,7aS)-6-bromo-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate (CID 102482036) is [(1Z)-1-[(3aS,7aS)-6-bromo-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate.
What is the SMILES notation for [(1Z)-1-[(3aS,7aS)-6-bromo-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate?
The canonical SMILES for [(1Z)-1-[(3aS,7aS)-6-bromo-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate is CC(=O)O/C(C)=C1\CO[C@@]2(C)C=C(Br)C(=O)C[C@@]12C.
What is the InChIKey of [(1Z)-1-[(3aS,7aS)-6-bromo-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate?
The InChIKey is UOZNEKKJWQFWNB-DBSLZISTSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-8(19-9(2)16)10-7-18-14(4)5-11(15)12(17)6-13(10,14)3/h5H,6-7H2,1-4H3/b10-8+/t13-,14-/m0/s1.
What are the key properties of [(1Z)-1-[(3aS,7aS)-6-bromo-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate?
[(1Z)-1-[(3aS,7aS)-6-bromo-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate has a molecular weight of 329.19 g/mol, XLogP of 2.87, 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)-6-bromo-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate is sourced from PubChem (CID 102482036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).