[(1R)-5-formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl] 4-hydroxy-3-methylbut-2-enoate
PubChem CID: 162988199
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| 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] 4-hydroxy-3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OBDJOZFVZUOEQW-CYBMUJFWSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.515 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.098 |
| Compound Name | [(1R)-5-formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl] 4-hydroxy-3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2827902 |
| Inchi | InChI=1S/C15H20O4/c1-10(8-16)5-14(18)19-13-6-12(9-17)15(3,4)7-11(13)2/h5-7,9,13,16H,8H2,1-4H3/t13-/m1/s1 |
| Smiles | CC1=CC(C(=C[C@H]1OC(=O)C=C(C)CO)C=O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euchresta Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helenium Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients