1,2,6,7,8,9-Hexahydro-1,6,6-trimethyl-3,11-dioxanaphth[2,1-e]azulene-10,12-dione
PubChem CID: 102189779
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4293626, 1,2,6,7,8,9-Hexahydro-1,6,6-trimethyl-3,11-dioxanaphth[2,1-e]azulene-10,12-dione, BDBM50468026, HY-N10800, CS-0636398 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5R)-5,15,15-trimethyl-3,8-dioxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),11(16),17-tetraene-7,9-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT166, NPT204, NPT439 |
| Xlogp | 4.1 |
| Molecular Formula | C19H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROYYPPPACDMYJY-JTQLQIEISA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -4.142 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.069 |
| Compound Name | 1,2,6,7,8,9-Hexahydro-1,6,6-trimethyl-3,11-dioxanaphth[2,1-e]azulene-10,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.63797604347826 |
| Inchi | InChI=1S/C19H20O4/c1-10-9-22-16-12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(21)23-17(20)14(10)16/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1 |
| Smiles | C[C@H]1COC2=C1C(=O)OC(=O)C3=C2C=CC4=C3CCCC4(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients