5-[[(3R,4R,5R)-5-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl]-1,3-benzodioxole
PubChem CID: 162997150
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| Topological Polar Surface Area | 64.599 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5-[[(3R,4R,5R)-5-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C24H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | POCFXRQVXBCARH-HOOSLVGPSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.864 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.677 |
| Compound Name | 5-[[(3R,4R,5R)-5-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl]-1,3-benzodioxole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.967233012903226 |
| Inchi | InChI=1S/C24H30O7/c1-5-28-24-18(9-16-11-21(25-2)23(27-4)22(12-16)26-3)17(13-29-24)8-15-6-7-19-20(10-15)31-14-30-19/h6-7,10-12,17-18,24H,5,8-9,13-14H2,1-4H3/t17-,18+,24+/m0/s1 |
| Smiles | CCO[C@H]1[C@@H]([C@H](CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC(=C(C(=C4)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients