4-[(1S,2S,5R)-5-ethenyl-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]phenol
PubChem CID: 101956380
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[(1S,2S,5R)-5-ethenyl-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C18H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JQAUHQMUHOHSNA-SOLBZPMBSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.188 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.472 |
| Compound Name | 4-[(1S,2S,5R)-5-ethenyl-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]phenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 274.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.381404799999999 |
| Inchi | InChI=1S/C18H26O2/c1-5-18(4)11-10-16(17(2,3)20)15(12-18)13-6-8-14(19)9-7-13/h5-9,15-16,19-20H,1,10-12H2,2-4H3/t15-,16+,18-/m1/s1 |
| Smiles | C[C@]1(CC[C@@H]([C@H](C1)C2=CC=C(C=C2)O)C(C)(C)O)C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients