3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone

C11H10O6 — CID 146954781

IUPAC3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone
SMILESO=C1COC(=O)C2CC3C(=O)OC(=O)C3CC12
InChIInChI=1S/C11H10O6/c12-8-3-16-9(13)5-2-7-6(1-4(5)8)10(14)17-11(7)15/h4-7H,1-3H2
InChIKeyAJKQPZUQVFGAGT-UHFFFAOYSA-N
MW238.19 g/mol
LogP-0.55
Rot. Bonds

About 3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone

3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone (PubChem CID 146954781) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone.

Molecular Properties

Compound Name3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone
PubChem CID146954781
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone
SMILESO=C1COC(=O)C2CC3C(=O)OC(=O)C3CC12
InChIInChI=1S/C11H10O6/c12-8-3-16-9(13)5-2-7-6(1-4(5)8)10(14)17-11(7)15/h4-7H,1-3H2
InChIKeyAJKQPZUQVFGAGT-UHFFFAOYSA-N
XLogP-0.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone
CID 18716512
N-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbonyl)amino]phenyl]-1,4-dioxo-4a,5,6,7,8,8a-hexahydroisochromene-6-carboxamide
CID 144729757
4a,5,8,8a-tetrahydroisochromene-1,4-dione
CID 142226215
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
5-methylidene-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,7-trione
CID 90181079
3-hydroxyoxolane-2,4-dione
CID 10154033
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 157351568
(3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 98044487
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde
CID 144980589
3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 162206832
4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
CID 118582282

Frequently Asked Questions

What is the IUPAC name of 3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone?
The IUPAC name of 3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone (CID 146954781) is 3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone.
What is the SMILES notation for 3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone?
The canonical SMILES for 3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone is O=C1COC(=O)C2CC3C(=O)OC(=O)C3CC12.
What is the InChIKey of 3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone?
The InChIKey is AJKQPZUQVFGAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c12-8-3-16-9(13)5-2-7-6(1-4(5)8)10(14)17-11(7)15/h4-7H,1-3H2.
What are the key properties of 3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone?
3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone has a molecular weight of 238.19 g/mol, XLogP of -0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone is sourced from PubChem (CID 146954781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).