(7S,8R)-5-chloro-7,8-dihydroxy-3,7-dimethyl-8H-isochromen-6-one
PubChem CID: 162868487
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7S,8R)-5-chloro-7,8-dihydroxy-3,7-dimethyl-8H-isochromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C11H11ClO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXWRVCGJKGEDNF-KOLCDFICSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.13 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.418 |
| Compound Name | (7S,8R)-5-chloro-7,8-dihydroxy-3,7-dimethyl-8H-isochromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.035 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.035 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 242.65 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3318796 |
| Inchi | InChI=1S/C11H11ClO4/c1-5-3-6-7(4-16-5)9(13)11(2,15)10(14)8(6)12/h3-4,9,13,15H,1-2H3/t9-,11+/m1/s1 |
| Smiles | CC1=CC2=C(C(=O)[C@@]([C@@H](C2=CO1)O)(C)O)Cl |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calypogeia Integristipula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cirsium Brevistylum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Desmodium Oxyphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Putterlickia Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vernonia Condensata (Plant) Rel Props:Source_db:cmaup_ingredients