4-Prop-1-enylbenzene-1,2-diol
PubChem CID: 53399195
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| Compound Synonyms | A821421, 3-methyl-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid, 4-prop-1-enylbenzene-1,2-diol, 4-prop-1-enylbenzene-1,2-diol, 1,3,4-trihydroxy-5-methyl-1-cyclohexanecarboxylic acid |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-prop-1-enylbenzene-1,2-diol, 1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Molecular Formula | C17H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IOPFORBWNYKLGL-UHFFFAOYSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -0.672 |
| Rotatable Bond Count | 2.0 |
| Logd | -1.026 |
| Compound Name | 4-Prop-1-enylbenzene-1,2-diol, 1,3,4-trihydroxy-5-methyl-1-cyclohexanecarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7971063999999997 |
| Inchi | InChI=1S/C9H10O2.C8H14O5/c1-2-3-7-4-5-8(10)9(11)6-7, 1-4-2-8(13,7(11)12)3-5(9)6(4)10/h2-6,10-11H,1H3, 4-6,9-10,13H,2-3H2,1H3,(H,11,12) |
| Smiles | CC=CC1=CC(=C(C=C1)O)O.CC1CC(CC(C1O)O)(C(=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Trillium Tschonoskii (Plant) Rel Props:Source_db:cmaup_ingredients