(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol
PubChem CID: 57393621
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| Compound Synonyms | CHEMBL1928008 |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZBRVSFQZQNRIB-BUNWUOFNSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.014 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.889 |
| Compound Name | (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.529394857142857 |
| Inchi | InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7-14,21,23H,1-6H3/b8-7+/t14-,21+/m1/s1 |
| Smiles | C/C=C/C1=CC(=C(C(=C1)OC)O[C@H](C)[C@@H](C2=CC(=C(C=C2)OC)OC)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Acorus Calus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Reference: