[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate
PubChem CID: 162881232
Connections displayed (default: 10).
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| 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-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OKPRNLNBOBRCMN-OAHLLOKOSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.179 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.133 |
| Compound Name | [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-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 | -2.6130196000000003 |
| Inchi | InChI=1S/C17H22O5/c1-6-13(10-21-12(3)19)16(20)22-15-11(2)7-8-14(9-18)17(15,4)5/h6-9,15H,10H2,1-5H3/t15-/m1/s1 |
| Smiles | CC=C(COC(=O)C)C(=O)O[C@@H]1C(=CC=C(C1(C)C)C=O)C |
| Nring | 1.0 |
| 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 Helenium Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients