1-(2,2-Dimethylchromen-6-yl)ethanone
PubChem CID: 177040
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| Compound Synonyms | 19013-07-1, Demethoxyencecalin, 1-(2,2-dimethylchromen-6-yl)ethanone, 1-(2,2-dimethyl-2H-chromen-6-yl)ethanone, Desmethoxyencecalin, 6-acetyl-2,2-dimethyl-2H-1-benzopyran, 2,2-Dimethyl-6-acetyl-2H-1-benzopyran, Ethanone, 1-(2,2-dimethyl-2H-1-benzopyran-6-yl)-, 1-(2,2-DIMETHYL-2H-CHROMEN-6-YL)-ETHANONE, Ethanone, 1-(2,2-dimetyl-2H-1-benzopyran-6-yl)-, 1-(2,2-Dimethylchromen-6-yl)ethan-1-one, 1-(2,2-dimethyl-2H-chromen-6-yl)ethan-1-one, MFCD06200746, 4V2K3C7TNN, Ethanone,1-(2,2-dimethyl-2H-1-benzopyran-6-yl)-, 6-acetyl-2,2-dimethylchromene, SCHEMBL6648245, CHEMBL4878290, DTXSID30172486, CHEBI:172443, BCP24372, CS-M1541, 6-Acetyl-2,2-dimethyl-3-chromene, AKOS015900984, CS-13067, HY-77173, PD164854, 1-(2,2-dimethyl-chromen-6-yl)-ethanone, DB-013699, NS00026217, 1-(2,2-Dimethyl-2H-1-benzopyran-6-yl)ethanone, Q67879834, 1-(2,2-Dimethyl-2H-1-benzopyran-6-yl)ethanone, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Merohemiterpenoids |
| Deep Smiles | CC=O)cccccc6)C=CCO6)C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of Helianthus annuus (sunflower). 6-Acetyl-2,2-dimethyl-2H-1-benzopyran is found in sunflower and fats and oils. |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,2-dimethylchromen-6-yl)ethanone |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14O2 |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2OC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZAJTXVHECZCXLH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.561 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.107 |
| Synonyms | 1-(2,2-Dimethyl-2H-1-benzopyran-6-yl)ethanone, 9CI, 1-(2,2-dimethyl-2H-chromen-6-yl)ethanone, 1-(2,2-Dimethylchromen-6-yl)ethan-1-one, 6-Acetyl-2,2-dimethyl-3-chromene, Demethoxyencecalin, Desmethoxyencecalin, 1-(2,2-Dimethyl-2H-1-benzopyran-6-yl)ethanone, 9ci, 1-(2,2-Dimethyl-2H-chromen-6-yl)ethanone, demethoxyencecalin, demethoxyencecaline, desmethoxy-encecalin, desmethoxyencecalin, encecalin, demethoxy |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cC=CC, cOC |
| Compound Name | 1-(2,2-Dimethylchromen-6-yl)ethanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 202.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 202.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.2076686 |
| Inchi | InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3 |
| Smiles | CC(=O)C1=CC2=C(C=C1)OC(C=C2)(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 2,2-dimethyl-1-benzopyrans |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Adenophora (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199711/12)12:6<387::aid-ffj677>3.0.co;2-f - 2. Outgoing r'ship
FOUND_INto/from Ageratum Conyzoides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080102 - 3. Outgoing r'ship
FOUND_INto/from Ageratum Houstonianum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080102 - 4. Outgoing r'ship
FOUND_INto/from Blepharispermum Subsessile (Plant) Rel Props:Reference:ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Duboisia Myoporoides (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pyrrosia Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699029