(2S)-2-[bis(3,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)butane-1,4-diol
PubChem CID: 54753843
Connections displayed (default: 10).
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| Topological Polar Surface Area | 97.6 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-[bis(3,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)butane-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEJZFXVHMHTOSN-QGZVFWFLSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.681 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.0 |
| Compound Name | (2S)-2-[bis(3,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)butane-1,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1877518965517253 |
| Inchi | InChI=1S/C22H30O7/c1-26-18-7-5-14(9-20(18)28-3)22(17(13-25)16(11-23)12-24)15-6-8-19(27-2)21(10-15)29-4/h5-10,16-17,22-25H,11-13H2,1-4H3/t17-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C(C2=CC(=C(C=C2)OC)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