6-Methoxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13)-tetraene-10,11-dione
PubChem CID: 14544217
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCCC(C1C)C32 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | COcccC)ccc6CC)COC6=CC=O)C%10=O)))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CC2OCCC3CCCC(C1O)C32 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methoxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13)-tetraene-10,11-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O4 |
| Scaffold Graph Node Bond Level | O=C1C=C2OCCc3cccc(c32)C1=O |
| Inchi Key | OVVQUWWPZAAYMD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | mansonone m |
| Esol Class | Soluble |
| Functional Groups | COC1=C(C)C(=O)C(=O)cc1, cOC |
| Compound Name | 6-Methoxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13)-tetraene-10,11-dione |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| 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/C16H16O4/c1-7-5-10(19-4)11-8(2)6-20-16-9(3)14(17)15(18)12(7)13(11)16/h5,8H,6H2,1-4H3 |
| Smiles | CC1COC2=C(C(=O)C(=O)C3=C2C1=C(C=C3C)OC)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Helicteres Angustifolia (Plant) Rel Props:Reference:ISBN:9788185042145