(3S)-3,4,9-trihydroxy-7-methoxy-2,3-dihydrobenzo[f][1]benzofuran-5,8-dione
PubChem CID: 162997208
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3,4,9-trihydroxy-7-methoxy-2,3-dihydrobenzo[f][1]benzofuran-5,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C13H10O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCSXOPLYJUVMGI-RXMQYKEDSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -3.062 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.365 |
| Compound Name | (3S)-3,4,9-trihydroxy-7-methoxy-2,3-dihydrobenzo[f][1]benzofuran-5,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 278.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3005392 |
| Inchi | InChI=1S/C13H10O7/c1-19-6-2-4(14)7-9(10(6)16)12(18)13-8(11(7)17)5(15)3-20-13/h2,5,15,17-18H,3H2,1H3/t5-/m1/s1 |
| Smiles | COC1=CC(=O)C2=C(C1=O)C(=C3C(=C2O)[C@@H](CO3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Source_db:cmaup_ingredients