(2S)-2-[(S)-(3,4-dimethoxyphenyl)-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)butane-1,4-diol
PubChem CID: 56649324
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-[(S)-(3,4-dimethoxyphenyl)-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)butane-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C21H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCFAWYWPPQWKFT-IERDGZPVSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.428 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.74 |
| Compound Name | (2S)-2-[(S)-(3,4-dimethoxyphenyl)-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)butane-1,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.976120457142858 |
| Inchi | InChI=1S/C21H28O7/c1-26-18-7-5-14(9-20(18)28-3)21(16(12-24)15(10-22)11-23)13-4-6-17(25)19(8-13)27-2/h4-9,15-16,21-25H,10-12H2,1-3H3/t16-,21+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H](C2=CC(=C(C=C2)O)OC)[C@H](CO)C(CO)CO)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients