Anhydrobarakol
PubChem CID: 14429408
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | anhydrobarakol, 3,7-dimethyl-2,6-dioxatricyclo(7.3.1.05,13)trideca-1(12),3,5(13),7,9-pentaen-11-one, 3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),7,9-pentaen-11-one, CHEMBL457050 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCCC(C1)C32 |
| Np Classifier Class | Chromones |
| Deep Smiles | CcocccC)occ6cc%10)cc=O)c6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CC2CCOC3CCOC(C1)C23 |
| Classyfire Subclass | 2-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),7,9-pentaen-11-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10O3 |
| Scaffold Graph Node Bond Level | O=c1cc2ccoc3ccoc(c1)c23 |
| Inchi Key | XMBHPPIZLUISDL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | anhydrobarakol |
| Esol Class | Soluble |
| Functional Groups | c=O, coc |
| Compound Name | Anhydrobarakol |
| Exact Mass | 214.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 214.22 |
| 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 |
| Inchi | InChI=1S/C13H10O3/c1-7-3-9-5-10(14)6-12-13(9)11(15-7)4-8(2)16-12/h3-6H,1-2H3 |
| Smiles | CC1=CC2=CC(=O)C=C3C2=C(O1)C=C(O3)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Siamea (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Reference:ISBN:9788185042114