(5R)-5,15-dimethyl-3,8-dioxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),11,13,15,17-hexaene-7,9-dione
PubChem CID: 145993296
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| Compound Synonyms | CHEMBL4285759, BDBM50468027 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5R)-5,15-dimethyl-3,8-dioxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),11,13,15,17-hexaene-7,9-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT166, NPT204, NPT439 |
| Xlogp | 3.5 |
| Molecular Formula | C18H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQZYROWRGCEIKS-JTQLQIEISA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -5.794 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.2 |
| Compound Name | (5R)-5,15-dimethyl-3,8-dioxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),11,13,15,17-hexaene-7,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.273442654545455 |
| Inchi | InChI=1S/C18H14O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(20)22-17(19)14-10(2)8-21-16(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1 |
| Smiles | C[C@H]1COC2=C1C(=O)OC(=O)C3=C2C=CC4=C(C=CC=C43)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients