4,5-Dihydroxy-2,11-dioxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,15,18-hexaen-10-one
PubChem CID: 155540311
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| Compound Synonyms | CHEMBL4516212 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dihydroxy-2,11-dioxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,15,18-hexaen-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C18H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCLKJPWTZATXLG-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -5.824 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.526 |
| Compound Name | 4,5-Dihydroxy-2,11-dioxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,15,18-hexaen-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.203576356521739 |
| Inchi | InChI=1S/C18H18O5/c19-15-10-13-5-8-17(20)22-9-1-2-12-3-6-14(7-4-12)23-16(11-13)18(15)21/h3-4,6-7,10-11,19,21H,1-2,5,8-9H2 |
| Smiles | C1CC2=CC=C(C=C2)OC3=CC(=CC(=C3O)O)CCC(=O)OC1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients