(1S,2R)-1-(1,3-benzodioxol-5-yl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol
PubChem CID: 44566602
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| Compound Synonyms | CHEMBL464123 |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,2R)-1-(1,3-benzodioxol-5-yl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C21H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RRMZKOOCNBRGQT-ZUOKHONESA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.931 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.537 |
| Compound Name | (1S,2R)-1-(1,3-benzodioxol-5-yl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.469874288888889 |
| Inchi | InChI=1S/C21H24O6/c1-5-6-14-9-18(23-3)21(19(10-14)24-4)27-13(2)20(22)15-7-8-16-17(11-15)26-12-25-16/h5,7-11,13,20,22H,1,6,12H2,2-4H3/t13-,20-/m1/s1 |
| Smiles | C[C@H]([C@H](C1=CC2=C(C=C1)OCO2)O)OC3=C(C=C(C=C3OC)CC=C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients