(2S)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde
PubChem CID: 10088488
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| Topological Polar Surface Area | 88.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DLOKNSHPNFRFJA-SVZXGPMESA-N |
| Fcsp3 | 0.3 |
| Logs | -2.987 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.546 |
| Compound Name | (2S)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8153258 |
| Inchi | InChI=1S/C20H18O5/c1-11(22)3-4-12-5-7-15-17(20(12,2)10-21)19(25)16-9-13(23)6-8-14(16)18(15)24/h5-10,12,23H,3-4H2,1-2H3/t12-,20?/m0/s1 |
| Smiles | CC(=O)CC[C@H]1C=CC2=C(C1(C)C=O)C(=O)C3=C(C2=O)C=CC(=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stereospermum Kunthianum (Plant) Rel Props:Source_db:cmaup_ingredients