(2S,3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-ol
PubChem CID: 14018790
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| Topological Polar Surface Area | 75.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OESUUVYVASHNOY-WIEQDCTASA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.44 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.326 |
| Compound Name | (2S,3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3396228571428574 |
| Inchi | InChI=1S/C21H22O7/c1-23-18-7-13(8-19-20(18)28-11-27-19)5-15-14(9-24-21(15)22)4-12-2-3-16-17(6-12)26-10-25-16/h2-3,6-8,14-15,21-22H,4-5,9-11H2,1H3/t14-,15+,21+/m1/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)C[C@H]3[C@@H](CO[C@@H]3O)CC4=CC5=C(C=C4)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Coignetiae (Plant) Rel Props:Source_db:cmaup_ingredients