[(5R,6R,7S)-6-(acetyloxymethyl)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methoxy-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
PubChem CID: 16215162
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| Compound Synonyms | CHEMBL222635 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(5R,6R,7S)-6-(acetyloxymethyl)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methoxy-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C26H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVKBCUSNCVHWLY-FGSXEWAUSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -4.411 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.864 |
| Compound Name | [(5R,6R,7S)-6-(acetyloxymethyl)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methoxy-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 502.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.646465866666669 |
| Inchi | InChI=1S/C26H30O10/c1-13(27)33-10-17-6-15-9-21-25(36-12-35-21)26(32-5)23(15)22(18(17)11-34-14(2)28)16-7-19(30-3)24(29)20(8-16)31-4/h7-9,17-18,22,29H,6,10-12H2,1-5H3/t17-,18+,22+/m1/s1 |
| Smiles | CC(=O)OC[C@H]1CC2=CC3=C(C(=C2[C@H]([C@H]1COC(=O)C)C4=CC(=C(C(=C4)OC)O)OC)OC)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peperomia Duclouxii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all