(1S,2S)-2-[2,6-dimethoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-ol
PubChem CID: 155567986
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| Compound Synonyms | CHEMBL4588126 |
|---|---|
| Topological Polar Surface Area | 84.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,2S)-2-[2,6-dimethoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C23H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPRBIENISALCSV-NPNYKPOCSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -3.034 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.048 |
| Compound Name | (1S,2S)-2-[2,6-dimethoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1574594129032265 |
| Inchi | InChI=1S/C23H28O8/c1-14(21(24)16-11-19(28-5)22-20(12-16)29-13-30-22)31-23-17(26-3)9-15(7-6-8-25-2)10-18(23)27-4/h6-7,9-12,14,21,24H,8,13H2,1-5H3/b7-6+/t14-,21+/m0/s1 |
| Smiles | C[C@@H]([C@H](C1=CC2=C(C(=C1)OC)OCO2)O)OC3=C(C=C(C=C3OC)/C=C/COC)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