(3Z,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one
PubChem CID: 162975056
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3Z,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YNVZSDKDLGZWAV-FNTDYBJHSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.914 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.772 |
| Compound Name | (3Z,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one |
| 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 | 1.0 |
| Esol | -4.497597257142857 |
| Inchi | InChI=1S/C22H22O6/c1-24-18-5-3-15(11-20(18)25-2)10-17-16(13-28-22(17)23)9-14-4-6-19-21(12-14)27-8-7-26-19/h3-6,10-12,16H,7-9,13H2,1-2H3/b17-10-/t16-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)/C=C\2/[C@@H](COC2=O)CC3=CC4=C(C=C3)OCCO4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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 Corydalis Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dysosma Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Echinochloa Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Echinopepon Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Galium Album (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Gomphostemma Crinitum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Hopea Brevipetiolaris (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Lophozia Floerkei (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Maharanga Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Millettia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Mosla Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Osteospermum Hyoseroides (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Pinus Massoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Plagiomnium Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Rubus Phoenicolasius (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Saussurea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Sedum Cepaea (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Torricellia Tiliifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Urbanodendron Verrucosum (Plant) Rel Props:Source_db:cmaup_ingredients