(4aS)-6,8-dibromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione

C13H14Br2O4 — CID 11153606

IUPAC(4aS)-6,8-dibromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
SMILESCC(C)CC[C@]12C=C(Br)C(=O)C(Br)=C1OCC(=O)O2
InChIInChI=1S/C13H14Br2O4/c1-7(2)3-4-13-5-8(14)11(17)10(15)12(13)18-6-9(16)19-13/h5,7H,3-4,6H2,1-2H3/t13-/m0/s1
InChIKeyMDSWJXYCQYDCQT-ZDUSSCGKSA-N
MW394.06 g/mol
LogP3.20
Rot. Bonds3

About (4aS)-6,8-dibromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione

(4aS)-6,8-dibromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione (PubChem CID 11153606) has the molecular formula C13H14Br2O4 and a molecular weight of 394.06 g/mol. Its IUPAC name is (4aS)-6,8-dibromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione.

Molecular Properties

Compound Name(4aS)-6,8-dibromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
PubChem CID11153606
Molecular FormulaC13H14Br2O4
Molecular Weight394.06 g/mol
Exact Mass391.93
IUPAC Name(4aS)-6,8-dibromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
SMILESCC(C)CC[C@]12C=C(Br)C(=O)C(Br)=C1OCC(=O)O2
InChIInChI=1S/C13H14Br2O4/c1-7(2)3-4-13-5-8(14)11(17)10(15)12(13)18-6-9(16)19-13/h5,7H,3-4,6H2,1-2H3/t13-/m0/s1
InChIKeyMDSWJXYCQYDCQT-ZDUSSCGKSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS)-6,8-dibromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The IUPAC name of (4aS)-6,8-dibromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione (CID 11153606) is (4aS)-6,8-dibromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione.
What is the SMILES notation for (4aS)-6,8-dibromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The canonical SMILES for (4aS)-6,8-dibromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione is CC(C)CC[C@]12C=C(Br)C(=O)C(Br)=C1OCC(=O)O2.
What is the InChIKey of (4aS)-6,8-dibromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The InChIKey is MDSWJXYCQYDCQT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14Br2O4/c1-7(2)3-4-13-5-8(14)11(17)10(15)12(13)18-6-9(16)19-13/h5,7H,3-4,6H2,1-2H3/t13-/m0/s1.
What are the key properties of (4aS)-6,8-dibromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
(4aS)-6,8-dibromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione has a molecular weight of 394.06 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-6,8-dibromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione is sourced from PubChem (CID 11153606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).