(3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

C8H8Br2O3 — CID 98044487

IUPAC(3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)[C@H]2C[C@H](Br)[C@H](Br)C[C@H]12
InChIInChI=1S/C8H8Br2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h3-6H,1-2H2/t3-,4-,5-,6+/m0/s1
InChIKeyMTFOVFKEUAKPNY-OMMKOOBNSA-N
MW311.96 g/mol
LogP1.62
Rot. Bonds

About (3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

(3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (PubChem CID 98044487) has the molecular formula C8H8Br2O3 and a molecular weight of 311.96 g/mol. Its IUPAC name is (3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
PubChem CID98044487
Molecular FormulaC8H8Br2O3
Molecular Weight311.96 g/mol
Exact Mass309.88
IUPAC Name(3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)[C@H]2C[C@H](Br)[C@H](Br)C[C@H]12
InChIInChI=1S/C8H8Br2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h3-6H,1-2H2/t3-,4-,5-,6+/m0/s1
InChIKeyMTFOVFKEUAKPNY-OMMKOOBNSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.96
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (CID 98044487) is (3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is O=C1OC(=O)[C@H]2C[C@H](Br)[C@H](Br)C[C@H]12.
What is the InChIKey of (3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The InChIKey is MTFOVFKEUAKPNY-OMMKOOBNSA-N. The full InChI is InChI=1S/C8H8Br2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h3-6H,1-2H2/t3-,4-,5-,6+/m0/s1.
What are the key properties of (3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
(3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione has a molecular weight of 311.96 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 98044487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).