rac-Cubebin
PubChem CID: 14137603
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| Compound Synonyms | rac-Cubebin, 1242843-00-0, (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol, CHEMBL3752996, SCHEMBL12857446, AKOS000276832, AKOS040736104, (3R,4R)-3,4-bis(1,3-Benzodioxol-5-ylmethyl)tetrahydro-2-furanol, (3R,4R)-3,4-Bis(benzo[d][1,3]dioxol-5-ylmethyl)tetrahydrofuran-2-ol, rel-(3R,4R)-3,4-Bis(1,3-benzodioxol-5-ylmethyl)tetrahydro-2-furanol |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DIYWRNLYKJKHAM-VKWYCSODSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.303 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.954 |
| Compound Name | rac-Cubebin |
| 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 | -4.256457261538462 |
| Inchi | InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20?/m0/s1 |
| Smiles | C1[C@@H]([C@H](C(O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Triangularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients