5-methyl-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]phenol
PubChem CID: 163009201
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-methyl-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C13H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YRQZONGPMRIGCN-ZDUSSCGKSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.091 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.704 |
| Compound Name | 5-methyl-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]phenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 222.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7841607999999995 |
| Inchi | InChI=1S/C13H18O3/c1-9-5-6-10(11(14)7-9)13(4)8-15-12(2,3)16-13/h5-7,14H,8H2,1-4H3/t13-/m0/s1 |
| Smiles | CC1=CC(=C(C=C1)[C@@]2(COC(O2)(C)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mimosa Tenuiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Paeonia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senna Sophera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Thalictrum Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Trapa Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients