[4-[[(3S,4S)-3-acetyloxy-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2,6-dimethoxyphenyl] acetate
PubChem CID: 102516093
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [4-[[(3S,4S)-3-acetyloxy-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2,6-dimethoxyphenyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C26H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVLHUCLJJUHFBD-SIBVEZHUSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -5.0 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.414 |
| Compound Name | [4-[[(3S,4S)-3-acetyloxy-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2,6-dimethoxyphenyl] 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.59636586666667 |
| Inchi | InChI=1S/C26H30O10/c1-15(27)35-24-22(32-5)11-18(12-23(24)33-6)13-26(36-16(2)28)19(14-34-25(26)29)9-17-7-8-20(30-3)21(10-17)31-4/h7-8,10-12,19H,9,13-14H2,1-6H3/t19-,26-/m0/s1 |
| Smiles | CC(=O)OC1=C(C=C(C=C1OC)C[C@@]2([C@H](COC2=O)CC3=CC(=C(C=C3)OC)OC)OC(=O)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erucastrum Gallicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Stipuleanatus (Plant) Rel Props:Source_db:cmaup_ingredients