(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one
PubChem CID: 101630410
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | JSRLRXYURNHHDK-LSDHHAIUSA-N |
| Fcsp3 | 0.35 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.240857261538462 |
| Inchi | InChI=1S/C20H20O6/c1-23-17-4-2-13(8-16(17)21)7-15-14(10-24-20(15)22)6-12-3-5-18-19(9-12)26-11-25-18/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O |
| Xlogp | 3.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H20O6 |
- 1. Outgoing r'ship
FOUND_INto/from Adenia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Caucasica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aster Ptarmicoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bupleurum Salicifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centrosema Haitense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dysosma Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Echinochloa Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Echinopepon Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Galium Album (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Gomphostemma Crinitum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Hopea Brevipetiolaris (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Lophozia Floerkei (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Maharanga Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Millettia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Mosla Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Osteospermum Hyoseroides (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Pinus Massoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Plagiomnium Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Rubus Phoenicolasius (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Saussurea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Sedum Cepaea (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Torricellia Tiliifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Urbanodendron Verrucosum (Plant) Rel Props:Source_db:cmaup_ingredients