Azuleno(6,5-b)furan-2,7-dione, 3,5,8-trimethyl-
PubChem CID: 10220385
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| Compound Synonyms | Azuleno[6,5-b]furan-2,7-dione, 3,5,8-trimethyl-, 89044-36-0, DTXSID80436929, Azuleno(6,5-b)furan-2,7-dione, 3,5,8-trimethyl-, CHEMBL509212, SCHEMBL7125434, DTXCID10387753, 3,5,8-trimethyl-7-oxo-azuleno(6,5-b)furanone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3C(C)CCC3CC2C1 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CC=CC=O)cc5cc-ccc7C)))oc=O)c5C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Cycloheptafurans |
| Scaffold Graph Node Level | OC1CC2CC3CCC(O)C3CCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5,8-trimethylazuleno[6,5-b]furan-2,6-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O3 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2cc3cc(=O)oc-3ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNKUJZXHKKCWCV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -5.626 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.154 |
| Synonyms | ketolactone |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)cc1, c=O, coc |
| Compound Name | Azuleno(6,5-b)furan-2,7-dione, 3,5,8-trimethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 240.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.2808107111111107 |
| Inchi | InChI=1S/C15H12O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4-6H,1-3H3 |
| Smiles | CC1=CC(=O)C2=C(C=C3C(=C(C(=O)O3)C)C=C12)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Feronia Limonia (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Gynocardia Odorata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300 - 4. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all