(2R)-1-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-methylbutane-2,3-diol
PubChem CID: 23642603
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| Compound Synonyms | CHEMBL400539 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 255.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-1-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-methylbutane-2,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C14H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HKPJLHUCTVFEFJ-ITDFMYJTSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.449 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.842 |
| Compound Name | (2R)-1-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-methylbutane-2,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 252.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8660886666666663 |
| Inchi | InChI=1S/C14H20O4/c1-14(2,17)13(16)10-18-12-7-5-11(6-8-12)4-3-9-15/h3-8,13,15-17H,9-10H2,1-2H3/b4-3+/t13-/m1/s1 |
| Smiles | CC(C)([C@@H](COC1=CC=C(C=C1)/C=C/CO)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all