18,19-Dimethoxy-2,7,14-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),5,9,16,18,20-octaen-12-one
PubChem CID: 5320359
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 67.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 18,19-dimethoxy-2,7,14-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),5,9,16,18,20-octaen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDQLVTSWVRTUEU-UHFFFAOYSA-N |
| Fcsp3 | 0.15 |
| Logs | -5.802 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.975 |
| Compound Name | 18,19-Dimethoxy-2,7,14-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),5,9,16,18,20-octaen-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 350.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.121790430769232 |
| Inchi | InChI=1S/C20H14O6/c1-22-15-7-10-9-25-20-17(21)12-3-4-14-11(5-6-24-14)18(12)26-19(20)13(10)8-16(15)23-2/h3-8H,9H2,1-2H3 |
| Smiles | COC1=C(C=C2C(=C1)COC3=C2OC4=C(C3=O)C=CC5=C4C=CO5)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Millettia Pachycarpa (Plant) Rel Props:Source_db:cmaup_ingredients