8-[(3R)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol
PubChem CID: 163039999
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 8-[(3R)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WLLXREGVPXTHGH-LBPRGKRZSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.359 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.183 |
| Compound Name | 8-[(3R)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.678630861538463 |
| Inchi | InChI=1S/C21H22O5/c1-21(2)7-6-15-17(23)5-4-14(20(15)26-21)12-8-16-18(24-3)9-13(22)10-19(16)25-11-12/h4-7,9-10,12,22-23H,8,11H2,1-3H3/t12-/m0/s1 |
| Smiles | CC1(C=CC2=C(C=CC(=C2O1)[C@H]3CC4=C(C=C(C=C4OC)O)OC3)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients