(S)-3-Ethyl-5,6,7-trimethoxyphthalide
PubChem CID: 25135574
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| Compound Synonyms | CHEMBL450406, (S)-3-Ethyl-5,6,7-trimethoxyphthalide |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S)-3-ethyl-5,6,7-trimethoxy-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C13H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IFZFGLFEHCJCMD-QMMMGPOBSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.803 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.064 |
| Compound Name | (S)-3-Ethyl-5,6,7-trimethoxyphthalide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 252.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7664158666666663 |
| Inchi | InChI=1S/C13H16O5/c1-5-8-7-6-9(15-2)11(16-3)12(17-4)10(7)13(14)18-8/h6,8H,5H2,1-4H3/t8-/m0/s1 |
| Smiles | CC[C@H]1C2=CC(=C(C(=C2C(=O)O1)OC)OC)OC |
| 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