[1-[2-[(2R)-but-3-en-2-yl]-3,4,6-trihydroxy-5-methylphenyl]-2-methylpropan-2-yl] acetate
PubChem CID: 162893979
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [1-[2-[(2R)-but-3-en-2-yl]-3,4,6-trihydroxy-5-methylphenyl]-2-methylpropan-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C17H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JZUWSHQOQZGYIT-SECBINFHSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.521 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.782 |
| Compound Name | [1-[2-[(2R)-but-3-en-2-yl]-3,4,6-trihydroxy-5-methylphenyl]-2-methylpropan-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 308.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6934369818181816 |
| Inchi | InChI=1S/C17H24O5/c1-7-9(2)13-12(8-17(5,6)22-11(4)18)14(19)10(3)15(20)16(13)21/h7,9,19-21H,1,8H2,2-6H3/t9-/m1/s1 |
| Smiles | CC1=C(C(=C(C(=C1O)O)[C@H](C)C=C)CC(C)(C)OC(=O)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