(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
PubChem CID: 163002308
Connections displayed (default: 10).
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JHQVTHDUKGREML-WOJBJXKFSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.565 |
| Rotatable Bond Count | 5.0 |
| Logd | 7.348 |
| Compound Name | (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.268249257142857 |
| Inchi | InChI=1S/C20H20O8/c1-25-16-6-13(2-4-14(16)21)9-20(24)18(22)26-10-19(20,23)8-12-3-5-15-17(7-12)28-11-27-15/h2-7,21,23-24H,8-11H2,1H3/t19-,20-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@]2(C(=O)OC[C@@]2(CC3=CC4=C(C=C3)OCO4)O)O)O |
| Nring | 0.0 |
| 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