Scabequinone
PubChem CID: 10801302
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| Compound Synonyms | Scabequinone, (6R)-3-methyl-6-propan-2-yl-6,7-dihydro-5H-furo[3,2-g]chromene-4,9-dione, 4H-Furo[3,2-g][1]benzopyran-4,9(5H)-dione, 6,7-dihydro-3-methyl-6-(1-methylethyl)-, (R)-, (6R)-3-methyl-6-propan-2-yl-6,7-dihydro-5H-furo(3,2-g)chromene-4,9-dione, 4H-Furo(3,2-g)(1)benzopyran-4,9(5H)-dione, 6,7-dihydro-3-methyl-6-(1-methylethyl)-, (R)-, 6-Isopropyl-3-methyl-6,7-dihydro-4H-furo[3,2-g]chromene-4,9(5H)-dione # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCC12 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC[C@@H]COC=CC6)C=O)ccC6=O))occ5C))))))))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1C2CCCOC2C(O)C2OCCC12 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6R)-3-methyl-6-propan-2-yl-6,7-dihydro-5H-furo[3,2-g]chromene-4,9-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O4 |
| Scaffold Graph Node Bond Level | O=C1C2=C(OCCC2)C(=O)c2occc21 |
| Inchi Key | SXLMNABKMWMBRO-VIFPVBQESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | scabequinone |
| Esol Class | Soluble |
| Functional Groups | COC1=C(C)C(=O)ccC1=O, coc |
| Compound Name | Scabequinone |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| 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/C15H16O4/c1-7(2)9-4-10-12(16)11-8(3)5-18-15(11)13(17)14(10)19-6-9/h5,7,9H,4,6H2,1-3H3/t9-/m0/s1 |
| Smiles | CC1=COC2=C1C(=O)C3=C(C2=O)OC[C@H](C3)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Distans (Plant) Rel Props:Reference:ISBN:9788185042084