9-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one
PubChem CID: 92475864
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 9-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HWQSPRJGHSGSPF-OIQJVACTSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -5.922 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.965 |
| Compound Name | 9-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0890816962962973 |
| Inchi | InChI=1S/C21H24O6/c1-13(4-6-16(22)21(2,3)24)8-10-26-20-18-15(9-11-25-18)12-14-5-7-17(23)27-19(14)20/h5,7-9,11-12,16,22,24H,4,6,10H2,1-3H3/b13-8+/t16-/m0/s1 |
| Smiles | C/C(=C\COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/CC[C@@H](C(C)(C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Amomum Reticulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Caralluma Russeliana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Casimiroa Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Monetaria (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Espeletiopsis Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Helianthus Californicus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Plectranthus Hereroensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Polypodium Aureum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Spiraea Prunifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Ursinia Anthemoides (Plant) Rel Props:Source_db:cmaup_ingredients