3,5,10-Trioxapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,11,13,15,17-heptaen-9-one
PubChem CID: 163025623
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,10-trioxapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,11,13,15,17-heptaen-9-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C16H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWIZBJUIIONJTR-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 3,5,10-Trioxapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,11,13,15,17-heptaen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.042 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 264.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3398632 |
| Inchi | InChI=1S/C16H8O4/c17-16-10-6-12-15(19-7-18-12)14-9-4-2-1-3-8(9)5-11(20-16)13(10)14/h1-6H,7H2 |
| Smiles | C1OC2=C(O1)C3=C4C(=C2)C(=O)OC4=CC5=CC=CC=C53 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients