(2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butane-1,4-diol
PubChem CID: 11463373
Connections displayed (default: 10).
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| Topological Polar Surface Area | 86.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butane-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IUWDYVPWRWCWQD-HZPDHXFCSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.829 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.141 |
| Compound Name | (2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butane-1,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.851722057142859 |
| Inchi | InChI=1S/C21H24O7/c1-24-19-7-14(8-20-21(19)28-12-27-20)5-16(10-23)15(9-22)4-13-2-3-17-18(6-13)26-11-25-17/h2-3,6-8,15-16,22-23H,4-5,9-12H2,1H3/t15-,16-/m1/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)C[C@H](CO)[C@H](CC3=CC4=C(C=C3)OCO4)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Coignetiae (Plant) Rel Props:Source_db:cmaup_ingredients