[(1R)-5-formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate
PubChem CID: 163001688
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1R)-5-formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RYGKALGARMELFA-KDHUCADRSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.733 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.665 |
| Compound Name | [(1R)-5-formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7705196000000005 |
| Inchi | InChI=1S/C17H22O5/c1-11(10-21-13(3)19)6-16(20)22-15-7-14(9-18)17(4,5)8-12(15)2/h6-9,15H,10H2,1-5H3/b11-6+/t15-/m1/s1 |
| Smiles | CC1=CC(C(=C[C@H]1OC(=O)/C=C(\C)/COC(=O)C)C=O)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euchresta Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients