Calyenone
PubChem CID: 324878
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| Compound Synonyms | 71641-12-8, CALYENONE, DTXSID00315080, NSC291849, NSC-291849, 5-[2-(Furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl acetate |
|---|---|
| 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 | CC1CC2CCCCC2C(CCC2CCCC2)C1 |
| Np Classifier Class | Secolabdane diterpenoids |
| Deep Smiles | CC=O)OCCCCCC6C)C))CC=O)C=C6CCccocc5))))))))C)))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCC2C(CCC2CCOC2)C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H30O4 |
| Scaffold Graph Node Bond Level | O=C1C=C(CCc2ccoc2)C2CCCCC2C1 |
| Inchi Key | WDMYWPSUQZKSFN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | calyenone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C(C)=C(C)C, COC(C)=O, coc |
| Compound Name | Calyenone |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H30O4/c1-14-17(7-6-16-9-11-25-13-16)22(5)10-8-20(26-15(2)23)21(3,4)19(22)12-18(14)24/h9,11,13,19-20H,6-8,10,12H2,1-5H3 |
| Smiles | CC1=C(C2(CCC(C(C2CC1=O)(C)C)OC(=O)C)C)CCC3=COC=C3 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Roylea Cinerea (Plant) Rel Props:Reference:ISBN:9788185042084