[(2S,3S,4R,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol
PubChem CID: 163034051
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| Topological Polar Surface Area | 84.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,3S,4R,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C23H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICHSGFLKHDCFJL-SFHVWHCOSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -4.533 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.283 |
| Compound Name | [(2S,3S,4R,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.223159412903227 |
| Inchi | InChI=1S/C23H28O8/c1-12-15(10-24)21(14-7-16(25-2)22(28-5)17(8-14)26-3)31-20(12)13-6-18(27-4)23-19(9-13)29-11-30-23/h6-9,12,15,20-21,24H,10-11H2,1-5H3/t12-,15-,20-,21-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](O[C@H]1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients