dimethyl (2S)-2-hydroxy-2-[(2S)-5-hydroxy-7-methyl-4-oxo-2,3-dihydrothieno[2,3-b]chromen-2-yl]butanedioate
PubChem CID: 86294773
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| Compound Synonyms | CHEMBL3263078 |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | dimethyl (2S)-2-hydroxy-2-[(2S)-5-hydroxy-7-methyl-4-oxo-2,3-dihydrothieno[2,3-b]chromen-2-yl]butanedioate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C18H18O8S |
| Prediction Swissadme | 1.0 |
| Inchi Key | MFZYMIIJIRJVLM-KPZWWZAWSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.65 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.818 |
| Compound Name | dimethyl (2S)-2-hydroxy-2-[(2S)-5-hydroxy-7-methyl-4-oxo-2,3-dihydrothieno[2,3-b]chromen-2-yl]butanedioate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.072 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.072 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.963460274074075 |
| Inchi | InChI=1S/C18H18O8S/c1-8-4-10(19)14-11(5-8)26-16-9(15(14)21)6-12(27-16)18(23,17(22)25-3)7-13(20)24-2/h4-5,12,19,23H,6-7H2,1-3H3/t12-,18+/m0/s1 |
| Smiles | CC1=CC(=C2C(=C1)OC3=C(C2=O)C[C@H](S3)[C@](CC(=O)OC)(C(=O)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pulicaria Undulata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all