Dehydrotectol
PubChem CID: 3037329
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| Compound Synonyms | Dehydrotectol, 20213-28-9, 2H-Naphtho(1,2-b)pyran-6(5H)-one, 5-(2,6-dihydro-2,2-dimethyl-6-oxo-5H-naphtho(1,2-b)pyran-5-ylidene)-2,2-dimethyl- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C2CCCCC2C1C1C(C)C2CCCCC2C2CCCCC21 |
| Np Classifier Class | Bisnaphthalenes |
| Deep Smiles | O=C/C=CC=COCC=C6))C)C)))ccC6=O))cccc6)))))))))/C=Ccc6cccc6))))))OCC=C6))C)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2C2OCCCC2C1C1C(O)C2CCCCC2C2OCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5E)-5-(2,2-dimethyl-6-oxobenzo[h]chromen-5-ylidene)-2,2-dimethylbenzo[h]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H24O4 |
| Scaffold Graph Node Bond Level | O=C1C(=C2C(=O)c3ccccc3C3=C2C=CCO3)C2=C(OCC=C2)c2ccccc21 |
| Inchi Key | WEZUNBBCEAASKT-WCWDXBQESA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | dehydrotectol |
| Esol Class | Moderately soluble |
| Functional Groups | O=C1ccC2=C(C=CCO2)/C1=C1C(=O)ccC2=C1C=CCO2 |
| Compound Name | Dehydrotectol |
| Exact Mass | 448.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 448.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H24O4/c1-29(2)15-13-21-23(25(31)17-9-5-7-11-19(17)27(21)33-29)24-22-14-16-30(3,4)34-28(22)20-12-8-6-10-18(20)26(24)32/h5-16H,1-4H3/b24-23+ |
| Smiles | CC1(C=CC\2=C(O1)C3=CC=CC=C3C(=O)/C2=C/4\C5=C(C6=CC=CC=C6C4=O)OC(C=C5)(C)C)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Naphthalenes |
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