[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(7-methoxy-1,3-benzodioxol-5-yl)propyl] acetate
PubChem CID: 155544721
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| Compound Synonyms | CHEMBL4567401 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(7-methoxy-1,3-benzodioxol-5-yl)propyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C24H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UAIQSOUBJVWGJF-RCDICMHDSA-N |
| Fcsp3 | 0.375 |
| Logs | -5.445 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.467 |
| Compound Name | [(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(7-methoxy-1,3-benzodioxol-5-yl)propyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.007476000000001 |
| Inchi | InChI=1S/C24H28O8/c1-7-8-16-9-18(26-4)24(19(10-16)27-5)31-14(2)22(32-15(3)25)17-11-20(28-6)23-21(12-17)29-13-30-23/h7,9-12,14,22H,1,8,13H2,2-6H3/t14-,22+/m0/s1 |
| Smiles | C[C@@H]([C@H](C1=CC2=C(C(=C1)OC)OCO2)OC(=O)C)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 Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients