[(1R,2S,3R)-1-(1,3-benzodioxol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl] acetate
PubChem CID: 163047977
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| Topological Polar Surface Area | 74.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2S,3R)-1-(1,3-benzodioxol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C22H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PKUUYHBOLBVMTE-ALLJEULLSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.845 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.931 |
| Compound Name | [(1R,2S,3R)-1-(1,3-benzodioxol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.935695657142858 |
| Inchi | InChI=1S/C22H26O6/c1-13(9-16-5-7-18(24)20(10-16)25-4)14(2)22(28-15(3)23)17-6-8-19-21(11-17)27-12-26-19/h5-8,10-11,13-14,22,24H,9,12H2,1-4H3/t13-,14+,22-/m1/s1 |
| Smiles | C[C@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)[C@H](C2=CC3=C(C=C2)OCO3)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casuarina Equisetifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mollugo Pentaphylla (Plant) Rel Props:Source_db:cmaup_ingredients