1-(3,4,5-Trimethoxyphenyl)ethanol
PubChem CID: 254122
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| Compound Synonyms | 1-(3,4,5-trimethoxyphenyl)ethanol, 36266-40-7, DTXSID80291772, NSC77909, 3,4,5-Trimethoxyphenylmethyl carbinol, (R)-1-(3,4,5-Trimethoxyphenyl)ethan-1-ol, (S)-1-(3,4,5-Trimethoxyphenyl)ethan-1-ol, 3,4,5-TrimethoxyPhenyl-Methyl Carbinol, Benzenemethanol,3,4,5-trimethoxy-a-methyl-, NCIOpen2_004665, SCHEMBL8115552, DTXCID70242915, IONRJSKJWDOGAY-UHFFFAOYSA-N, 120466-68-4, 669088-56-6, NSC-77909, 1-(3,4,5-trimethoxyphenyl) ethanol, AKOS009116074, FT67525, (3,4,5-Trimethoxyphenyl)methyl carbinol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccccc6OC)))OC))))CO)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Phenol ethers |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,4,5-trimethoxyphenyl)ethanol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | IONRJSKJWDOGAY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-(3,4,5-trimethoxyphenyl) ethanol |
| Esol Class | Very soluble |
| Functional Groups | CO, cOC |
| Compound Name | 1-(3,4,5-Trimethoxyphenyl)ethanol |
| Exact Mass | 212.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 212.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H16O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-7,12H,1-4H3 |
| Smiles | CC(C1=CC(=C(C(=C1)OC)OC)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075