potassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C28H33KNO9+ — CID 162011073

IUPACpotassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC.C.O=C1C=CC(=O)C1.O=C1CC(=O)C2C3C=CC(O3)C12.O=C1NC(=O)C2C3C=CC(O3)C12.[H][2H].[K+].c1ccoc1
InChIInChI=1S/C9H8O3.C8H7NO3.C5H4O2.C4H4O.2CH4.K.H2/c10-4-3-5(11)9-7-2-1-6(12-7)8(4)9;10-7-5-3-1-2-4(12-3)6(5)8(11)9-7;6-4-1-2-5(7)3-4;1-2-4-5-3-1;;;;/h1-2,6-9H,3H2;1-6H,(H,9,10,11);1-2H,3H2;1-4H;2*1H4;;1H/q;;;;;;+1;/i;;;;;;;1+1
InChIKeyIIKNFOYBDSXQAU-MXGYIUITSA-N
MW567.67 g/mol
LogP-0.80
Rot. Bonds

About potassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

potassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 162011073) has the molecular formula C28H33KNO9+ and a molecular weight of 567.67 g/mol. Its IUPAC name is potassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Namepotassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID162011073
Molecular FormulaC28H33KNO9+
Molecular Weight567.67 g/mol
Exact Mass567.18
IUPAC Namepotassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC.C.O=C1C=CC(=O)C1.O=C1CC(=O)C2C3C=CC(O3)C12.O=C1NC(=O)C2C3C=CC(O3)C12.[H][2H].[K+].c1ccoc1
InChIInChI=1S/C9H8O3.C8H7NO3.C5H4O2.C4H4O.2CH4.K.H2/c10-4-3-5(11)9-7-2-1-6(12-7)8(4)9;10-7-5-3-1-2-4(12-3)6(5)8(11)9-7;6-4-1-2-5(7)3-4;1-2-4-5-3-1;;;;/h1-2,6-9H,3H2;1-6H,(H,9,10,11);1-2H,3H2;1-4H;2*1H4;;1H/q;;;;;;+1;/i;;;;;;;1+1
InChIKeyIIKNFOYBDSXQAU-MXGYIUITSA-N
XLogP-0.80
TPSA146.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze potassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;furan;methane;pyrrole-2,5-dione
CID 160942183
(3aS,7aR)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;ethyl acetate;furan
CID 161248489
(7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 89275286
3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 157402153
(3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 124524581
(1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one
CID 130834071
(1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one
CID 161392599
1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 58288601
(1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione
CID 11805363
(1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione
CID 15150627
pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 20720524
2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59018506

Frequently Asked Questions

What is the IUPAC name of potassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of potassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 162011073) is potassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for potassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for potassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C.C.O=C1C=CC(=O)C1.O=C1CC(=O)C2C3C=CC(O3)C12.O=C1NC(=O)C2C3C=CC(O3)C12.[H][2H].[K+].c1ccoc1.
What is the InChIKey of potassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is IIKNFOYBDSXQAU-MXGYIUITSA-N. The full InChI is InChI=1S/C9H8O3.C8H7NO3.C5H4O2.C4H4O.2CH4.K.H2/c10-4-3-5(11)9-7-2-1-6(12-7)8(4)9;10-7-5-3-1-2-4(12-3)6(5)8(11)9-7;6-4-1-2-5(7)3-4;1-2-4-5-3-1;;;;/h1-2,6-9H,3H2;1-6H,(H,9,10,11);1-2H,3H2;1-4H;2*1H4;;1H/q;;;;;;+1;/i;;;;;;;1+1.
What are the key properties of potassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
potassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 567.67 g/mol, XLogP of -0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 162011073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).