Dihydrocubebin, rel-
PubChem CID: 11428306
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| Compound Synonyms | Dihydrocubebin, rel-, CHEBI:70490, CHEMBL1641904, Q27138825, (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JKCVMTYNARDGET-HZPDHXFCSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.229 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.09 |
| Compound Name | Dihydrocubebin, rel- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7748564615384623 |
| Inchi | InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m1/s1 |
| Smiles | C1OC2=C(O1)C=C(C=C2)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 Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Piper Guineense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients