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

C14H18O4 — CID 101333291

IUPAC(4aS)-8-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
SMILESCC1=C2OCC(=O)O[C@@]2(CCC(C)C)C=CC1=O
InChIInChI=1S/C14H18O4/c1-9(2)4-6-14-7-5-11(15)10(3)13(14)17-8-12(16)18-14/h5,7,9H,4,6,8H2,1-3H3/t14-/m0/s1
InChIKeyKYZIWZMUVOQARJ-AWEZNQCLSA-N
MW250.29 g/mol
LogP2.15
Rot. Bonds3

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

(4aS)-8-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione (PubChem CID 101333291) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (4aS)-8-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione.

Molecular Properties

Compound Name(4aS)-8-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
PubChem CID101333291
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(4aS)-8-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
SMILESCC1=C2OCC(=O)O[C@@]2(CCC(C)C)C=CC1=O
InChIInChI=1S/C14H18O4/c1-9(2)4-6-14-7-5-11(15)10(3)13(14)17-8-12(16)18-14/h5,7,9H,4,6,8H2,1-3H3/t14-/m0/s1
InChIKeyKYZIWZMUVOQARJ-AWEZNQCLSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S,4aR)-2,8-dimethyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
CID 15947955
(4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
CID 134972252
[(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate
CID 138981327
[2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate
CID 10561900
[2-methoxy-4-oxo-3-propan-2-yl-1-[(E)-prop-1-enyl]cyclobut-2-en-1-yl] acetate
CID 10681391
(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
[(4aR,8aR)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate
CID 72164903
(4aS)-8-bromo-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
CID 101333288
(4aS)-4a-ethyl-1,4-benzodioxine-3,7-dione
CID 102147730

Frequently Asked Questions

What is the IUPAC name of (4aS)-8-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The IUPAC name of (4aS)-8-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione (CID 101333291) is (4aS)-8-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione.
What is the SMILES notation for (4aS)-8-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The canonical SMILES for (4aS)-8-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione is CC1=C2OCC(=O)O[C@@]2(CCC(C)C)C=CC1=O.
What is the InChIKey of (4aS)-8-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The InChIKey is KYZIWZMUVOQARJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(2)4-6-14-7-5-11(15)10(3)13(14)17-8-12(16)18-14/h5,7,9H,4,6,8H2,1-3H3/t14-/m0/s1.
What are the key properties of (4aS)-8-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
(4aS)-8-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione has a molecular weight of 250.29 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-8-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione is sourced from PubChem (CID 101333291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).