6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran
PubChem CID: 156221
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| Compound Synonyms | 71822-00-9, Demethoxyencecalinol, 1-(2,2-dimethylchromen-6-yl)ethanol, 6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran, 1-(2,2-dimethyl-2H-chromen-6-yl)ethan-1-ol, 2H-1-Benzopyran-6-methanol, alpha,2,2-trimethyl-, starbld0039235, CHEMBL1824096, DTXSID60992518, CHEBI:180839, ICIIMFRGWJJFIH-UHFFFAOYSA-N, WCA82200, AKOS040762847, 6-(1'-Hydroxyethyl)-2,2-dimethylchromene, CS-1057383, 6-(1'-hydroxylethyl)-2,2-dimethyl chromene, alpha,2,2-Trimethyl-2h-1-benzopyran-6-methanol, a,2,2-Trimethyl-2H-1-benzopyran-6-methanol, 9CI, 1-(2,2-Dimethyl-2H-1-benzopyran-6-yl)ethan-1-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Merohemiterpenoids |
| Deep Smiles | CCcccccc6)C=CCO6)C)C)))))))))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 257.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,2-dimethylchromen-6-yl)ethanol |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O2 |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2OC1 |
| Inchi Key | ICIIMFRGWJJFIH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | a,2,2-Trimethyl-2H-1-benzopyran-6-methanol, 9ci, alpha,2,2-Trimethyl-2H-1-benzopyran-6-methanol, Demethoxyencecalinol, 6-(1'-hydroxyethyl)-2,2-dimethylchromene |
| Esol Class | Soluble |
| Functional Groups | CO, cC=CC, cOC |
| Compound Name | 6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran |
| Kingdom | Organic compounds |
| Exact Mass | 204.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 204.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H16O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-9,14H,1-3H3 |
| Smiles | CC(C1=CC2=C(C=C1)OC(C=C2)(C)C)O |
| 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 Ageratum Conyzoides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1099