[1-[2-[(2R)-but-3-en-2-yl]-3,6-dihydroxy-5-methylphenyl]-2-methylpropan-2-yl] acetate
PubChem CID: 162988751
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [1-[2-[(2R)-but-3-en-2-yl]-3,6-dihydroxy-5-methylphenyl]-2-methylpropan-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C17H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FTYKOXXPLGRWCF-SNVBAGLBSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.822 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.541 |
| Compound Name | [1-[2-[(2R)-but-3-en-2-yl]-3,6-dihydroxy-5-methylphenyl]-2-methylpropan-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.824353571428571 |
| Inchi | InChI=1S/C17H24O4/c1-7-10(2)15-13(9-17(5,6)21-12(4)18)16(20)11(3)8-14(15)19/h7-8,10,19-20H,1,9H2,2-6H3/t10-/m1/s1 |
| Smiles | CC1=CC(=C(C(=C1O)CC(C)(C)OC(=O)C)[C@H](C)C=C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lophophora Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ophiopogon Intermedius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Porophyllum Ruderale (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Traversia Baccharoides (Plant) Rel Props:Source_db:cmaup_ingredients