7-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
PubChem CID: 600902
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| Compound Synonyms | 17771-33-4, 7-Hydroxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one, 7-hydroxy-2,2-dimethylchroman-4-one, 7-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one, 7-hydroxy-2,2-dimethyl-3H-chromen-4-one, MFCD00100268, 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2,2-dimethyl-, CHEMBL1413378, 7-hydroxy-2,2-dimethyl-4-chromanone, 7-Hydroxy-2,2-dimethyl-chroman-4-one, 7-hydroxy-2,2-dimethyl-3H-1-benzopyran-4-one, MLS000736338, MEGxp0_001835, SCHEMBL1983108, ACon1_002226, DTXSID20344978, 2,2-Dimethylchroman-4-one-7-ol, HMS2634N20, HMS3360D06, ALBB-015604, AC4744, BBL010264, BDBM50610701, STK298765, 2,2-dimethyl-7-hydroxy-4-chromanone, 7-hydroxy-2,2-dimethyl-4-oxochroman, AKOS000100166, NCGC00179702-01, DA-35641, SMR000338288, SY180252, CS-0216721, EN300-55846, 2T-0063, BRD-K77710460-001-01-8, F8889-4441, Z839129162, 2,3-dihydro-7-hydroxy-2,2-dimethyl-4h-1-benzopyran-4-one, 7-Hydroxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one #, 2,3-Dihydro-2,2-dimethyl-7-hydroxy-4H-benzo[b]pyran-4-one, 853-968-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Merohemiterpenoids |
| Deep Smiles | O=CCCC)C)Occ6cccc6)O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 247.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-2,2-dimethyl-3H-chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O3 |
| Scaffold Graph Node Bond Level | O=C1CCOc2ccccc21 |
| Inchi Key | PHEWNYMTGPOCOP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 7-hydroxy-2,2-dimethylchroman-4-one |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 7-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one |
| Exact Mass | 192.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.21 |
| 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/C11H12O3/c1-11(2)6-9(13)8-4-3-7(12)5-10(8)14-11/h3-5,12H,6H2,1-2H3 |
| Smiles | CC1(CC(=O)C2=C(O1)C=C(C=C2)O)C |
| 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 Anethum Graveolens (Plant) Rel Props:Reference:ISBN:9770972795006