[(1E)-1-[(3aS,7aS)-5-bromo-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate

C14H17BrO4 — CID 102482030

IUPAC[(1E)-1-[(3aS,7aS)-5-bromo-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate
SMILESCO[C@]12C=C(Br)C(=O)C[C@H]1/C(=C(\C)OC(C)=O)CC2
InChIInChI=1S/C14H17BrO4/c1-8(19-9(2)16)10-4-5-14(18-3)7-12(15)13(17)6-11(10)14/h7,11H,4-6H2,1-3H3/b10-8+/t11-,14+/m0/s1
InChIKeyUUJNCJHKEQCEPG-KDGJFNHZSA-N
MW329.19 g/mol
LogP2.87
Rot. Bonds2

About [(1E)-1-[(3aS,7aS)-5-bromo-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate

[(1E)-1-[(3aS,7aS)-5-bromo-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate (PubChem CID 102482030) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is [(1E)-1-[(3aS,7aS)-5-bromo-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(1E)-1-[(3aS,7aS)-5-bromo-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate
PubChem CID102482030
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name[(1E)-1-[(3aS,7aS)-5-bromo-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate
SMILESCO[C@]12C=C(Br)C(=O)C[C@H]1/C(=C(\C)OC(C)=O)CC2
InChIInChI=1S/C14H17BrO4/c1-8(19-9(2)16)10-4-5-14(18-3)7-12(15)13(17)6-11(10)14/h7,11H,4-6H2,1-3H3/b10-8+/t11-,14+/m0/s1
InChIKeyUUJNCJHKEQCEPG-KDGJFNHZSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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'}

Analyze [(1E)-1-[(3aS,7aS)-5-bromo-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] 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

[(1Z)-1-[(3aR,7aS)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 70689164
[(1E)-1-[(3aR,7aS)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate
CID 138982626
[(1E)-1-[(3aS,7aR)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate
CID 72164901
[(2E)-2-[(3aS,7aR)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]-2-acetyloxyethyl] acetate
CID 72164902
[(1Z)-1-[(3aS,7aR)-6-bromo-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482028

Frequently Asked Questions

What is the IUPAC name of [(1E)-1-[(3aS,7aS)-5-bromo-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate?
The IUPAC name of [(1E)-1-[(3aS,7aS)-5-bromo-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate (CID 102482030) is [(1E)-1-[(3aS,7aS)-5-bromo-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate.
What is the SMILES notation for [(1E)-1-[(3aS,7aS)-5-bromo-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate?
The canonical SMILES for [(1E)-1-[(3aS,7aS)-5-bromo-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate is CO[C@]12C=C(Br)C(=O)C[C@H]1/C(=C(\C)OC(C)=O)CC2.
What is the InChIKey of [(1E)-1-[(3aS,7aS)-5-bromo-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate?
The InChIKey is UUJNCJHKEQCEPG-KDGJFNHZSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-8(19-9(2)16)10-4-5-14(18-3)7-12(15)13(17)6-11(10)14/h7,11H,4-6H2,1-3H3/b10-8+/t11-,14+/m0/s1.
What are the key properties of [(1E)-1-[(3aS,7aS)-5-bromo-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate?
[(1E)-1-[(3aS,7aS)-5-bromo-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate has a molecular weight of 329.19 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-[(3aS,7aS)-5-bromo-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate is sourced from PubChem (CID 102482030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).