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

C13H15BrO4 — CID 101333288

IUPAC(4aS)-8-bromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
SMILESCC(C)CC[C@]12C=CC(=O)C(Br)=C1OCC(=O)O2
InChIInChI=1S/C13H15BrO4/c1-8(2)3-5-13-6-4-9(15)11(14)12(13)17-7-10(16)18-13/h4,6,8H,3,5,7H2,1-2H3/t13-/m0/s1
InChIKeyBSQLWVAPJAQKQW-ZDUSSCGKSA-N
MW315.16 g/mol
LogP2.48
Rot. Bonds3

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

(4aS)-8-bromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione (PubChem CID 101333288) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is (4aS)-8-bromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione.

Molecular Properties

Compound Name(4aS)-8-bromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
PubChem CID101333288
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name(4aS)-8-bromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
SMILESCC(C)CC[C@]12C=CC(=O)C(Br)=C1OCC(=O)O2
InChIInChI=1S/C13H15BrO4/c1-8(2)3-5-13-6-4-9(15)11(14)12(13)17-7-10(16)18-13/h4,6,8H,3,5,7H2,1-2H3/t13-/m0/s1
InChIKeyBSQLWVAPJAQKQW-ZDUSSCGKSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS)-8-bromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS)-8-bromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The IUPAC name of (4aS)-8-bromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione (CID 101333288) is (4aS)-8-bromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione.
What is the SMILES notation for (4aS)-8-bromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The canonical SMILES for (4aS)-8-bromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione is CC(C)CC[C@]12C=CC(=O)C(Br)=C1OCC(=O)O2.
What is the InChIKey of (4aS)-8-bromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The InChIKey is BSQLWVAPJAQKQW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-8(2)3-5-13-6-4-9(15)11(14)12(13)17-7-10(16)18-13/h4,6,8H,3,5,7H2,1-2H3/t13-/m0/s1.
What are the key properties of (4aS)-8-bromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
(4aS)-8-bromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione has a molecular weight of 315.16 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-8-bromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione is sourced from PubChem (CID 101333288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).