(3R)-7-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-5-methoxy-3,4-dihydro-2H-chromene-8-carbaldehyde
PubChem CID: 162998743
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-7-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-5-methoxy-3,4-dihydro-2H-chromene-8-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C22H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KSXQVRGDUCBPNX-LBPRGKRZSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.35 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.036 |
| Compound Name | (3R)-7-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-5-methoxy-3,4-dihydro-2H-chromene-8-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.768197257142857 |
| Inchi | InChI=1S/C22H22O6/c1-22(2)7-6-14-17(24)5-4-13(21(14)28-22)12-8-15-19(26-3)9-18(25)16(10-23)20(15)27-11-12/h4-7,9-10,12,24-25H,8,11H2,1-3H3/t12-/m0/s1 |
| Smiles | CC1(C=CC2=C(C=CC(=C2O1)[C@H]3CC4=C(C=C(C(=C4OC3)C=O)O)OC)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