7,8-Dihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1,2-dione
PubChem CID: 156511
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| Compound Synonyms | DTXSID60996152, 7,8-Dihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1,2-dione, 7,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1,2-dione, DTXCID101423171 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1C |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CCC=CC=O)C=O)cc6ccC)cc6O))O))))))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1O |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1,2-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O4 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2ccccc2C1=O |
| Inchi Key | VDMDXGNTZWPHEP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | hibiscoquinone b |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)C(=O)cc1, cO |
| Compound Name | 7,8-Dihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1,2-dione |
| Exact Mass | 246.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 246.26 |
| 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/C14H14O4/c1-6(2)8-5-10(15)13(17)11-9(8)4-7(3)12(16)14(11)18/h4-6,16,18H,1-3H3 |
| Smiles | CC1=CC2=C(C(=C1O)O)C(=O)C(=O)C=C2C(C)C |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Kydia Calycina (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481