[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(R)-(3,4-dimethoxyphenyl)-methoxymethyl]oxolan-3-yl]methanol
PubChem CID: 162885940
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| Topological Polar Surface Area | 75.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(R)-(3,4-dimethoxyphenyl)-methoxymethyl]oxolan-3-yl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C23H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXUCYRZBYKYWRG-BSWISCRUSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -3.454 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.679 |
| Compound Name | [(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(R)-(3,4-dimethoxyphenyl)-methoxymethyl]oxolan-3-yl]methanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.699013200000001 |
| Inchi | InChI=1S/C23H30O7/c1-25-18-8-6-14(10-20(18)27-3)22(29-5)17-13-30-23(16(17)12-24)15-7-9-19(26-2)21(11-15)28-4/h6-11,16-17,22-24H,12-13H2,1-5H3/t16-,17-,22-,23+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2[C@H]([C@H](CO2)[C@H](C3=CC(=C(C=C3)OC)OC)OC)CO)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients