1-[3-(8-Acetyl-5-hydroxy-8-methyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)-2,4-dihydroxyphenyl]ethanone
PubChem CID: 101687172
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-(8-acetyl-5-hydroxy-8-methyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)-2,4-dihydroxyphenyl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C18H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAZXGLBDSGEYQK-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.631 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.053 |
| Compound Name | 1-[3-(8-Acetyl-5-hydroxy-8-methyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)-2,4-dihydroxyphenyl]ethanone |
| 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 | -0.42848400000000014 |
| Inchi | InChI=1S/C18H16O6/c1-8(19)10-5-7-13(21)14(15(10)22)11-4-6-12-17(16(11)23)24-18(12,3)9(2)20/h4-7,21-23H,1-3H3 |
| Smiles | CC(=O)C1=C(C(=C(C=C1)O)C2=C(C3=C(C=C2)C(O3)(C)C(=O)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vincetoxicum Atratum (Plant) Rel Props:Source_db:cmaup_ingredients