(S)-3-Ethyl-7-hydroxy-6-methoxyphthalide
PubChem CID: 25137302
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| Compound Synonyms | CHEMBL502750, (S)-3-Ethyl-7-hydroxy-6-methoxyphthalide |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S)-3-ethyl-7-hydroxy-6-methoxy-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C11H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CJPMLOYFDLJAKU-ZETCQYMHSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.891 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.586 |
| Compound Name | (S)-3-Ethyl-7-hydroxy-6-methoxyphthalide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 208.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8321205999999997 |
| Inchi | InChI=1S/C11H12O4/c1-3-7-6-4-5-8(14-2)10(12)9(6)11(13)15-7/h4-5,7,12H,3H2,1-2H3/t7-/m0/s1 |
| Smiles | CC[C@H]1C2=C(C(=C(C=C2)OC)O)C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthemis Fuscata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrullus Colocynthis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pittosporum Illicioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pteris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all