[4-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]cyclohexa-1,4-dien-1-yl]methyl acetate
PubChem CID: 23426954
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [4-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]cyclohexa-1,4-dien-1-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C17H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NMLGVADSUHJQMO-SUMWQHHRSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.884 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.841 |
| Compound Name | [4-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]cyclohexa-1,4-dien-1-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 260.399 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2000373999999994 |
| Inchi | InChI=1S/C17H24O2/c1-12-9-10-17(4,13(12)2)16-7-5-15(6-8-16)11-19-14(3)18/h5,8,13H,1,6-7,9-11H2,2-4H3/t13-,17+/m0/s1 |
| Smiles | C[C@H]1C(=C)CC[C@@]1(C)C2=CCC(=CC2)COC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients