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

C13H16O4 — CID 134972252

IUPAC(4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
SMILESCC(C)CC[C@]12C=CC(=O)C=C1OCC(=O)O2
InChIInChI=1S/C13H16O4/c1-9(2)3-5-13-6-4-10(14)7-11(13)16-8-12(15)17-13/h4,6-7,9H,3,5,8H2,1-2H3/t13-/m0/s1
InChIKeyWUNVLKYAXXZUPW-ZDUSSCGKSA-N
MW236.27 g/mol
LogP1.76
Rot. Bonds3

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

(4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione (PubChem CID 134972252) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione.

Molecular Properties

Compound Name(4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
PubChem CID134972252
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
SMILESCC(C)CC[C@]12C=CC(=O)C=C1OCC(=O)O2
InChIInChI=1S/C13H16O4/c1-9(2)3-5-13-6-4-10(14)7-11(13)16-8-12(15)17-13/h4,6-7,9H,3,5,8H2,1-2H3/t13-/m0/s1
InChIKeyWUNVLKYAXXZUPW-ZDUSSCGKSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS)-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

Related Compounds

(2S,4aR)-2,8-dimethyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
CID 15947955
methyl (4aS,8aR)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate
CID 15448603
Methyl 3-hexoxy-4-oxopyran-2-carboxylate
CID 170566294
(4aS)-6,8-dibromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
CID 11153606
4a-Ethyl-1,4-benzodioxine-3,7-dione
CID 11344557
(2R,4aS)-8-bromo-2-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
CID 11359395
methyl (4aR,8aS)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate
CID 12035875
methyl (4aS,5R,8aR)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate
CID 101131606
methyl (4aS,5S)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate
CID 101131607
methyl (4aS,5R)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate
CID 101264068
(4aS)-8-bromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
CID 101333288
(4aS)-8-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
CID 101333291

Frequently Asked Questions

What is the IUPAC name of (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The IUPAC name of (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione (CID 134972252) is (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione.
What is the SMILES notation for (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The canonical SMILES for (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione is CC(C)CC[C@]12C=CC(=O)C=C1OCC(=O)O2.
What is the InChIKey of (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The InChIKey is WUNVLKYAXXZUPW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(2)3-5-13-6-4-10(14)7-11(13)16-8-12(15)17-13/h4,6-7,9H,3,5,8H2,1-2H3/t13-/m0/s1.
What are the key properties of (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
(4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione has a molecular weight of 236.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione is sourced from PubChem (CID 134972252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).