4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 2,3-dihydro-5-methoxy-8,8-dimethyl-2-phenyl-, (S)-
PubChem CID: 155236
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| Compound Synonyms | Pongachin, 4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 2,3-dihydro-5-methoxy-8,8-dimethyl-2-phenyl-, (S)-, 69640-78-4, (2S)-5-methoxy-8,8-dimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one, OBOVATIN 5-METHYL ETHER, CHEMBL2230140, DTXSID50219908 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccOCC)C)C=Cc6cc%10C=O)C[C@H]O6)cccccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5-methoxy-8,8-dimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O4 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1 |
| Inchi Key | ITOTUSMHIQFNHJ-INIZCTEOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | pongachin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cC=CC, cOC |
| Compound Name | 4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 2,3-dihydro-5-methoxy-8,8-dimethyl-2-phenyl-, (S)- |
| Exact Mass | 336.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3/t16-/m0/s1 |
| Smiles | CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C[C@H](O3)C4=CC=CC=C4)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
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