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

C10H10O4 — CID 102147730

IUPAC(4aS)-4a-ethyl-1,4-benzodioxine-3,7-dione
SMILESCC[C@]12C=CC(=O)C=C1OCC(=O)O2
InChIInChI=1S/C10H10O4/c1-2-10-4-3-7(11)5-8(10)13-6-9(12)14-10/h3-5H,2,6H2,1H3/t10-/m0/s1
InChIKeyGMBNIHQIWXRVFA-JTQLQIEISA-N
MW194.19 g/mol
LogP0.73
Rot. Bonds1

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

(4aS)-4a-ethyl-1,4-benzodioxine-3,7-dione (PubChem CID 102147730) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is (4aS)-4a-ethyl-1,4-benzodioxine-3,7-dione.

Molecular Properties

Compound Name(4aS)-4a-ethyl-1,4-benzodioxine-3,7-dione
PubChem CID102147730
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name(4aS)-4a-ethyl-1,4-benzodioxine-3,7-dione
SMILESCC[C@]12C=CC(=O)C=C1OCC(=O)O2
InChIInChI=1S/C10H10O4/c1-2-10-4-3-7(11)5-8(10)13-6-9(12)14-10/h3-5H,2,6H2,1H3/t10-/m0/s1
InChIKeyGMBNIHQIWXRVFA-JTQLQIEISA-N
XLogP0.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-oxo-4H-pyran-2-carboxylate
CID 12417446
(4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
CID 134972252
4,5-Dihydro-5,5-dimethyl-4-oxofuran-2-carboxylic acid methyl ester
CID 54530193
tert-butyl [2-[(1E)-2-(methoxycarbonyl)vinyl]-4-oxo-4H-pyran-3-yl]-oxyacetate
CID 86605585
Methyl 3-butoxy-4-oxopyran-2-carboxylate
CID 87688555
Ethyl 3-butoxy-4-oxopyran-2-carboxylate
CID 88583816
Methyl 3-methoxy-4-oxopyran-2-carboxylate
CID 89253888
Methyl 3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxopyran-2-yl]prop-2-enoate
CID 91367975
Ethyl 3-methoxy-4-oxo-4H-pyran-2-carboxylate
CID 139034576
butyl 6,6-dimethyl-5-oxo-4H-pyran-2-carboxylate
CID 172840332
4a-Ethyl-1,4-benzodioxine-3,7-dione
CID 11344557
(2R,4aS)-8-bromo-2-methyl-4a-prop-2-enyl-1,4-benzodioxine-3,7-dione
CID 12100850

Frequently Asked Questions

What is the IUPAC name of (4aS)-4a-ethyl-1,4-benzodioxine-3,7-dione?
The IUPAC name of (4aS)-4a-ethyl-1,4-benzodioxine-3,7-dione (CID 102147730) is (4aS)-4a-ethyl-1,4-benzodioxine-3,7-dione.
What is the SMILES notation for (4aS)-4a-ethyl-1,4-benzodioxine-3,7-dione?
The canonical SMILES for (4aS)-4a-ethyl-1,4-benzodioxine-3,7-dione is CC[C@]12C=CC(=O)C=C1OCC(=O)O2.
What is the InChIKey of (4aS)-4a-ethyl-1,4-benzodioxine-3,7-dione?
The InChIKey is GMBNIHQIWXRVFA-JTQLQIEISA-N. The full InChI is InChI=1S/C10H10O4/c1-2-10-4-3-7(11)5-8(10)13-6-9(12)14-10/h3-5H,2,6H2,1H3/t10-/m0/s1.
What are the key properties of (4aS)-4a-ethyl-1,4-benzodioxine-3,7-dione?
(4aS)-4a-ethyl-1,4-benzodioxine-3,7-dione has a molecular weight of 194.19 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a-ethyl-1,4-benzodioxine-3,7-dione is sourced from PubChem (CID 102147730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).