(2S,3R,4R)-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
PubChem CID: 162911530
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| Topological Polar Surface Area | 84.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3R,4R)-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C24H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIYHDSUVUSVLGU-SRGWNRLKSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.603 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.01 |
| Compound Name | (2S,3R,4R)-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.499974400000001 |
| Inchi | InChI=1S/C24H32O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17,24-25H,7-8,13H2,1-6H3/t16-,17+,24-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C[C@H]2CO[C@@H]([C@@H]2CC3=CC(=C(C(=C3)OC)OC)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients