(7R,8S,9S)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-5-ol
PubChem CID: 76331996
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| Compound Synonyms | CHEMBL3104951 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (7R,8S,9S)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UFGNCOLKCKXERC-DDBGAENHSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.72 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.098 |
| Compound Name | (7R,8S,9S)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-5-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.093425000000001 |
| Inchi | InChI=1S/C20H20O5/c1-10-5-13-14(21)7-17-20(25-9-24-17)19(13)18(11(10)2)12-3-4-15-16(6-12)23-8-22-15/h3-4,6-7,10-11,18,21H,5,8-9H2,1-2H3/t10-,11+,18+/m1/s1 |
| Smiles | C[C@@H]1CC2=C([C@@H]([C@H]1C)C3=CC4=C(C=C3)OCO4)C5=C(C=C2O)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all