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

C13H17BrO4 — CID 70682853

IUPAC[(1Z)-1-[(3aR,5R,7aS)-6-bromo-5-hydroxy-7a-methyl-4,5-dihydro-3aH-1-benzofuran-3-ylidene]ethyl] acetate
SMILESCC(=O)O/C(C)=C1\CO[C@]2(C)C=C(Br)[C@H](O)C[C@H]12
InChIInChI=1S/C13H17BrO4/c1-7(18-8(2)15)9-6-17-13(3)5-11(14)12(16)4-10(9)13/h5,10,12,16H,4,6H2,1-3H3/b9-7+/t10-,12-,13-/m1/s1
InChIKeyLOXJACZENPBOOO-NOYPMVQPSA-N
MW317.18 g/mol
LogP2.27
Rot. Bonds1

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

[(1Z)-1-[(3aR,5R,7aS)-6-bromo-5-hydroxy-7a-methyl-4,5-dihydro-3aH-1-benzofuran-3-ylidene]ethyl] acetate (PubChem CID 70682853) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is [(1Z)-1-[(3aR,5R,7aS)-6-bromo-5-hydroxy-7a-methyl-4,5-dihydro-3aH-1-benzofuran-3-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(1Z)-1-[(3aR,5R,7aS)-6-bromo-5-hydroxy-7a-methyl-4,5-dihydro-3aH-1-benzofuran-3-ylidene]ethyl] acetate
PubChem CID70682853
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name[(1Z)-1-[(3aR,5R,7aS)-6-bromo-5-hydroxy-7a-methyl-4,5-dihydro-3aH-1-benzofuran-3-ylidene]ethyl] acetate
SMILESCC(=O)O/C(C)=C1\CO[C@]2(C)C=C(Br)[C@H](O)C[C@H]12
InChIInChI=1S/C13H17BrO4/c1-7(18-8(2)15)9-6-17-13(3)5-11(14)12(16)4-10(9)13/h5,10,12,16H,4,6H2,1-3H3/b9-7+/t10-,12-,13-/m1/s1
InChIKeyLOXJACZENPBOOO-NOYPMVQPSA-N
XLogP2.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-[(3aR,5R,7aS)-6-bromo-5-hydroxy-7a-methyl-4,5-dihydro-3aH-1-benzofuran-3-ylidene]ethyl] acetate?
The IUPAC name of [(1Z)-1-[(3aR,5R,7aS)-6-bromo-5-hydroxy-7a-methyl-4,5-dihydro-3aH-1-benzofuran-3-ylidene]ethyl] acetate (CID 70682853) is [(1Z)-1-[(3aR,5R,7aS)-6-bromo-5-hydroxy-7a-methyl-4,5-dihydro-3aH-1-benzofuran-3-ylidene]ethyl] acetate.
What is the SMILES notation for [(1Z)-1-[(3aR,5R,7aS)-6-bromo-5-hydroxy-7a-methyl-4,5-dihydro-3aH-1-benzofuran-3-ylidene]ethyl] acetate?
The canonical SMILES for [(1Z)-1-[(3aR,5R,7aS)-6-bromo-5-hydroxy-7a-methyl-4,5-dihydro-3aH-1-benzofuran-3-ylidene]ethyl] acetate is CC(=O)O/C(C)=C1\CO[C@]2(C)C=C(Br)[C@H](O)C[C@H]12.
What is the InChIKey of [(1Z)-1-[(3aR,5R,7aS)-6-bromo-5-hydroxy-7a-methyl-4,5-dihydro-3aH-1-benzofuran-3-ylidene]ethyl] acetate?
The InChIKey is LOXJACZENPBOOO-NOYPMVQPSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-7(18-8(2)15)9-6-17-13(3)5-11(14)12(16)4-10(9)13/h5,10,12,16H,4,6H2,1-3H3/b9-7+/t10-,12-,13-/m1/s1.
What are the key properties of [(1Z)-1-[(3aR,5R,7aS)-6-bromo-5-hydroxy-7a-methyl-4,5-dihydro-3aH-1-benzofuran-3-ylidene]ethyl] acetate?
[(1Z)-1-[(3aR,5R,7aS)-6-bromo-5-hydroxy-7a-methyl-4,5-dihydro-3aH-1-benzofuran-3-ylidene]ethyl] acetate has a molecular weight of 317.18 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-[(3aR,5R,7aS)-6-bromo-5-hydroxy-7a-methyl-4,5-dihydro-3aH-1-benzofuran-3-ylidene]ethyl] acetate is sourced from PubChem (CID 70682853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).