4-[(1R)-2-hydroxy-1-methoxyethyl]phenol
PubChem CID: 636818
Connections displayed (default: 10).
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CO[C@H]cccccc6))O)))))CO |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzylethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 119.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(1R)-2-hydroxy-1-methoxyethyl]phenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UHDDGONMYAQWBV-VIFPVBQESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -0.629 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.88 |
| Synonyms | 2-methoxy-2-4-hydroxyphenylethanol |
| Esol Class | Very soluble |
| Functional Groups | CO, COC, cO |
| Compound Name | 4-[(1R)-2-hydroxy-1-methoxyethyl]phenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 168.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 168.19 |
| 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 |
| Esol | -1.4138904 |
| Inchi | InChI=1S/C9H12O3/c1-12-9(6-10)7-2-4-8(11)5-3-7/h2-5,9-11H,6H2,1H3/t9-/m0/s1 |
| Smiles | CO[C@@H](CO)C1=CC=C(C=C1)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Carum Roxburghianum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Carum Roxburghii (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Carum Strictocarpum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Lantana Aculeata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
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FOUND_INto/from Pisonia Aculeata (Plant) Rel Props:Reference: - 10. Outgoing r'ship
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FOUND_INto/from Strychnos Aculeata (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Toddalia Aculeata (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Volkameria Aculeata (Plant) Rel Props:Reference: