(1R,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-ol
PubChem CID: 76321154
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| Compound Synonyms | CHEMBL3105553, (1R,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-ol |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C22H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YWJJIZDJLXSKMI-KOMIRPDLSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.497 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.128 |
| Compound Name | (1R,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.576653496551725 |
| Inchi | InChI=1S/C22H26O7/c1-6-7-14-8-16(24-3)22(17(9-14)25-4)29-13(2)20(23)15-10-18(26-5)21-19(11-15)27-12-28-21/h6-11,13,20,23H,12H2,1-5H3/b7-6+/t13-,20+/m1/s1 |
| Smiles | C/C=C/C1=CC(=C(C(=C1)OC)O[C@H](C)[C@@H](C2=CC3=C(C(=C2)OC)OCO3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all