Isocubebin
PubChem CID: 45481962
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | isocubebin, (R)-1,3-benzodioxol-5-yl-((3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl)methanol, (R)-1,3-benzodioxol-5-yl-[(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methanol, CHEMBL578223 |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (R)-1,3-benzodioxol-5-yl-[(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DQAKTWJMKAIIDV-AVYPCKFXSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.946 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.757 |
| Compound Name | Isocubebin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8847572615384625 |
| Inchi | InChI=1S/C20H20O6/c21-20(13-2-4-17-19(7-13)26-11-24-17)15-9-22-8-14(15)5-12-1-3-16-18(6-12)25-10-23-16/h1-4,6-7,14-15,20-21H,5,8-11H2/t14-,15-,20-/m0/s1 |
| Smiles | C1[C@@H]([C@H](CO1)[C@H](C2=CC3=C(C=C2)OCO3)O)CC4=CC5=C(C=C4)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all