3-(8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-benzo[d][1,2]dioxin-6-yl)oxolane-2,5-dione

C13H16O6 — CID 88946522

IUPAC3-(8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-benzo[d][1,2]dioxin-6-yl)oxolane-2,5-dione
SMILESCC1CC(C2CC(=O)OC2=O)CC2C(=O)OOCC12
InChIInChI=1S/C13H16O6/c1-6-2-7(8-4-11(14)18-12(8)15)3-9-10(6)5-17-19-13(9)16/h6-10H,2-5H2,1H3
InChIKeyJZMNBRJGHNIWNM-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.84
Rot. Bonds1

About 3-(8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-benzo[d][1,2]dioxin-6-yl)oxolane-2,5-dione

3-(8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-benzo[d][1,2]dioxin-6-yl)oxolane-2,5-dione (PubChem CID 88946522) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 3-(8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-benzo[d][1,2]dioxin-6-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-benzo[d][1,2]dioxin-6-yl)oxolane-2,5-dione
PubChem CID88946522
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name3-(8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-benzo[d][1,2]dioxin-6-yl)oxolane-2,5-dione
SMILESCC1CC(C2CC(=O)OC2=O)CC2C(=O)OOCC12
InChIInChI=1S/C13H16O6/c1-6-2-7(8-4-11(14)18-12(8)15)3-9-10(6)5-17-19-13(9)16/h6-10H,2-5H2,1H3
InChIKeyJZMNBRJGHNIWNM-UHFFFAOYSA-N
XLogP0.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-(8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-benzo[d][1,2]dioxin-6-yl)oxolane-2,5-dione with MolForge

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Related Compounds

5-(2,5-dioxooxolan-3-yl)-3-methylcyclohexane-1,2-dicarboxylic acid
CID 87464000
3-(3-methylcyclohexyl)oxolane-2,5-dione
CID 87723584
5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone
CID 146186634
(1S,5S,6R)-6-methylbicyclo[3.2.0]heptan-3-one
CID 89088579
(1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone
CID 98108671
3-(1-methylpyrrolidin-2-yl)oxolane-2,5-dione
CID 11126925
(3R)-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
CID 166653902
(3aS,5R,6R,6aR)-6-iodo-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 134964589
(10R)-10-methyl-5-oxatricyclo[5.2.1.03,8]decan-4-one
CID 58140396
(3R)-3-hydroxyoxolane-2,5-dione
CID 118327209
(2S,6R,8S)-8-methyltricyclo[5.2.1.02,6]decan-4-one
CID 135037584
(3aR,5R,6aS)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 89135195

Frequently Asked Questions

What is the IUPAC name of 3-(8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-benzo[d][1,2]dioxin-6-yl)oxolane-2,5-dione?
The IUPAC name of 3-(8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-benzo[d][1,2]dioxin-6-yl)oxolane-2,5-dione (CID 88946522) is 3-(8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-benzo[d][1,2]dioxin-6-yl)oxolane-2,5-dione.
What is the SMILES notation for 3-(8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-benzo[d][1,2]dioxin-6-yl)oxolane-2,5-dione?
The canonical SMILES for 3-(8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-benzo[d][1,2]dioxin-6-yl)oxolane-2,5-dione is CC1CC(C2CC(=O)OC2=O)CC2C(=O)OOCC12.
What is the InChIKey of 3-(8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-benzo[d][1,2]dioxin-6-yl)oxolane-2,5-dione?
The InChIKey is JZMNBRJGHNIWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-6-2-7(8-4-11(14)18-12(8)15)3-9-10(6)5-17-19-13(9)16/h6-10H,2-5H2,1H3.
What are the key properties of 3-(8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-benzo[d][1,2]dioxin-6-yl)oxolane-2,5-dione?
3-(8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-benzo[d][1,2]dioxin-6-yl)oxolane-2,5-dione has a molecular weight of 268.26 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-benzo[d][1,2]dioxin-6-yl)oxolane-2,5-dione is sourced from PubChem (CID 88946522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).