Dihydroencecalin
PubChem CID: 13721211
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| Compound Synonyms | Dihydroencecalin, SCHEMBL11156631, KUQPQYWNBDCSDN-UHFFFAOYSA-N, 1-(7-methoxy-2,2-dimethylchroman-6-yl)ethanone, Q67879847 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Merohemiterpenoids |
| Deep Smiles | COcccOCC)C)CCc6cc%10C=O)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCO2 |
| Inchi Key | KUQPQYWNBDCSDN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | dihydroencecalin |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cOC |
| Compound Name | Dihydroencecalin |
| Exact Mass | 234.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 234.29 |
| 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/C14H18O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h7-8H,5-6H2,1-4H3 |
| Smiles | CC(=O)C1=C(C=C2C(=C1)CCC(O2)(C)C)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ageratum Conyzoides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080504