(S)-8-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)isochroman-1-one
PubChem CID: 10493415
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| Compound Synonyms | 172588-04-4, (S)-8-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)isochroman-1-one, (3S)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one, SCHEMBL12205057, MFCD28991881, WS-02480, W11010 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C16H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBILBHLAPJTJOT-AWEZNQCLSA-N |
| Fcsp3 | 0.1875 |
| Logs | -3.716 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.077 |
| Compound Name | (S)-8-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)isochroman-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8903117428571425 |
| Inchi | InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2CC3=C(C(=CC=C3)O)C(=O)O2)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Urinaria (Plant) Rel Props:Source_db:cmaup_ingredients