Biscopyran
PubChem CID: 139585310
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| Compound Synonyms | Biscopyran, CHEBI:204778, (Z)-2-methoxy-1-[(2R,7S)-2-[(Z)-2-methoxybut-2-enoyl]-3,4,5,6-tetramethyl-2,7-dihydropyrano[2,3-b]pyran-7-yl]but-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (Z)-2-methoxy-1-[(2S,7R)-2-[(Z)-2-methoxybut-2-enoyl]-3,4,5,6-tetramethyl-2,7-dihydropyrano[2,3-b]pyran-7-yl]but-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YPPQLGPCXICENU-NAPRVIBBSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.099 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.861 |
| Compound Name | Biscopyran |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.6164520000000007 |
| Inchi | InChI=1S/C22H28O6/c1-9-15(25-7)18(23)20-13(5)11(3)17-12(4)14(6)21(28-22(17)27-20)19(24)16(10-2)26-8/h9-10,20-21H,1-8H3/b15-9-,16-10-/t20-,21+ |
| Smiles | C/C=C(\OC)/C(=O)[C@@H]1OC2=C(C(=C([C@H](O2)C(=O)/C(=C/C)/OC)C)C)C(=C1C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Neapolitanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cycas Armstrongii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ephedra Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Licaria Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mammillaria Magnimamma (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Meniscium Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Munronia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Plectocephalus Chilensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Quercus Suber (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Trichilia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Typha Domingensis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Vanilla Planifolia (Plant) Rel Props:Source_db:cmaup_ingredients