2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methylbenzene-1,4-diol
PubChem CID: 163074839
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methylbenzene-1,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUHGRLPYQZPVAA-NYVZZTIHSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.797 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.657 |
| Compound Name | 2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methylbenzene-1,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.5598681999999995 |
| Inchi | InChI=1S/C22H34O3/c1-15(2)11-20(23)12-17(4)8-6-7-16(3)9-10-19-14-21(24)18(5)13-22(19)25/h8-9,13-15,20,23-25H,6-7,10-12H2,1-5H3/b16-9+,17-8+/t20-/m0/s1 |
| Smiles | CC1=CC(=C(C=C1O)C/C=C(\C)/CC/C=C(\C)/C[C@H](CC(C)C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Taibaiensis (Plant) Rel Props:Source_db:cmaup_ingredients