4-(8-Hydroxy-4-methoxy-9-oxoxanthen-3-yl)-2-methylbutanoic acid
PubChem CID: 12315435
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(8-hydroxy-4-methoxy-9-oxoxanthen-3-yl)-2-methylbutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C19H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BJXCLOCXKACHPQ-UHFFFAOYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -4.001 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.296 |
| Compound Name | 4-(8-Hydroxy-4-methoxy-9-oxoxanthen-3-yl)-2-methylbutanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7937514000000006 |
| Inchi | InChI=1S/C19H18O6/c1-10(19(22)23)6-7-11-8-9-12-16(21)15-13(20)4-3-5-14(15)25-18(12)17(11)24-2/h3-5,8-10,20H,6-7H2,1-2H3,(H,22,23) |
| Smiles | CC(CCC1=C(C2=C(C=C1)C(=O)C3=C(C=CC=C3O2)O)OC)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Teysmannii (Plant) Rel Props:Source_db:cmaup_ingredients