(2R,4S)-4-(4-hydroxy-5-methoxynaphthalen-1-yl)-2-methyl-3,4-dihydro-2H-chromen-5-ol
PubChem CID: 42605049
Connections displayed (default: 10).
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,4S)-4-(4-hydroxy-5-methoxynaphthalen-1-yl)-2-methyl-3,4-dihydro-2H-chromen-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C21H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKRYQWDVVHWFJF-DOMZBBRYSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -4.271 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.0 |
| Compound Name | (2R,4S)-4-(4-hydroxy-5-methoxynaphthalen-1-yl)-2-methyl-3,4-dihydro-2H-chromen-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.215599400000001 |
| Inchi | InChI=1S/C21H20O4/c1-12-11-15(21-16(22)6-4-8-19(21)25-12)13-9-10-17(23)20-14(13)5-3-7-18(20)24-2/h3-10,12,15,22-23H,11H2,1-2H3/t12-,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@H](C2=C(C=CC=C2O1)O)C3=C4C=CC=C(C4=C(C=C3)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Confusa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Davallia Mariesii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Erica Arborea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Lihsienensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phoebe Clemensii (Plant) Rel Props:Source_db:cmaup_ingredients