3-[(2R)-3,3-dichloro-2-hydroxypropyl]-8-hydroxy-6-methoxyisochromen-1-one
PubChem CID: 5324333
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| Compound Synonyms | Dichlorodiaportin, Dichlorodiaporthin, CHEMBL4165254, CHEBI:200758, 3-[(2R)-3,3-dichloro-2-hydroxypropyl]-8-hydroxy-6-methoxyisochromen-1-one, AKOS040739592, 3-[(R)-3,3-Dichloro-2-hydroxypropyl]-8-hydroxy-6-methoxy-\ 1H-isochromen-1-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(2R)-3,3-dichloro-2-hydroxypropyl]-8-hydroxy-6-methoxyisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C13H12Cl2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RCUFLECOBNVNRE-SNVBAGLBSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.924 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.561 |
| Compound Name | 3-[(2R)-3,3-dichloro-2-hydroxypropyl]-8-hydroxy-6-methoxyisochromen-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.006 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.006 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 319.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1342680000000005 |
| Inchi | InChI=1S/C13H12Cl2O5/c1-19-7-2-6-3-8(5-10(17)12(14)15)20-13(18)11(6)9(16)4-7/h2-4,10,12,16-17H,5H2,1H3/t10-/m1/s1 |
| Smiles | COC1=CC(=C2C(=C1)C=C(OC2=O)C[C@H](C(Cl)Cl)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients