[1-(5,8-Dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3,4-dimethylpent-3-enoate
PubChem CID: 5321814
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3,4-dimethylpent-3-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C23H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHRCEQTZXISPOL-UHFFFAOYSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.248 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.232 |
| Compound Name | [1-(5,8-Dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3,4-dimethylpent-3-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.630324448275864 |
| Inchi | InChI=1S/C23H26O6/c1-12(2)6-9-19(29-20(27)10-14(5)13(3)4)15-11-18(26)21-16(24)7-8-17(25)22(21)23(15)28/h6-8,11,19,24-25H,9-10H2,1-5H3 |
| Smiles | CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(=C(C)C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Derris Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients