1,3,7-Trihydroxy-2-(2-hydroxy-3-methyl-3-butenyl)-xanthone
PubChem CID: 73891071
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| Compound Synonyms | 1,3,7-trihydroxy-2-(2-hydroxy-3-methyl-3-butenyl)-xanthone |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,7-trihydroxy-2-(2-hydroxy-3-methylbut-3-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C18H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEWSTXLUNINHTJ-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.321 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.005 |
| Compound Name | 1,3,7-Trihydroxy-2-(2-hydroxy-3-methyl-3-butenyl)-xanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5473506666666665 |
| Inchi | InChI=1S/C18H16O6/c1-8(2)12(20)6-10-13(21)7-15-16(17(10)22)18(23)11-5-9(19)3-4-14(11)24-15/h3-5,7,12,19-22H,1,6H2,2H3 |
| Smiles | CC(=C)C(CC1=C(C2=C(C=C1O)OC3=C(C2=O)C=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients