(2R,4aS)-8-bromo-2-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione

C14H17BrO4 — CID 11359395

IUPAC(2R,4aS)-8-bromo-2-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
SMILESCC(C)CC[C@]12C=CC(=O)C(Br)=C1O[C@H](C)C(=O)O2
InChIInChI=1S/C14H17BrO4/c1-8(2)4-6-14-7-5-10(16)11(15)12(14)18-9(3)13(17)19-14/h5,7-9H,4,6H2,1-3H3/t9-,14+/m1/s1
InChIKeyHAPWDILQIGRVAC-OTYXRUKQSA-N
MW329.19 g/mol
LogP2.87
Rot. Bonds3

About (2R,4aS)-8-bromo-2-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione

(2R,4aS)-8-bromo-2-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione (PubChem CID 11359395) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is (2R,4aS)-8-bromo-2-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione.

Molecular Properties

Compound Name(2R,4aS)-8-bromo-2-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
PubChem CID11359395
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name(2R,4aS)-8-bromo-2-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
SMILESCC(C)CC[C@]12C=CC(=O)C(Br)=C1O[C@H](C)C(=O)O2
InChIInChI=1S/C14H17BrO4/c1-8(2)4-6-14-7-5-10(16)11(15)12(14)18-9(3)13(17)19-14/h5,7-9H,4,6H2,1-3H3/t9-,14+/m1/s1
InChIKeyHAPWDILQIGRVAC-OTYXRUKQSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS)-8-bromo-2-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The IUPAC name of (2R,4aS)-8-bromo-2-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione (CID 11359395) is (2R,4aS)-8-bromo-2-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione.
What is the SMILES notation for (2R,4aS)-8-bromo-2-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The canonical SMILES for (2R,4aS)-8-bromo-2-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione is CC(C)CC[C@]12C=CC(=O)C(Br)=C1O[C@H](C)C(=O)O2.
What is the InChIKey of (2R,4aS)-8-bromo-2-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The InChIKey is HAPWDILQIGRVAC-OTYXRUKQSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-8(2)4-6-14-7-5-10(16)11(15)12(14)18-9(3)13(17)19-14/h5,7-9H,4,6H2,1-3H3/t9-,14+/m1/s1.
What are the key properties of (2R,4aS)-8-bromo-2-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
(2R,4aS)-8-bromo-2-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione has a molecular weight of 329.19 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS)-8-bromo-2-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione is sourced from PubChem (CID 11359395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).