2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-9-(phenylsulfonyl)-, (E,E)-
PubChem CID: 5368759
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| Compound Synonyms | QFDXZSAOHRHYSQ-VAKGXLRMSA-N, 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-9-(phenylsulfonyl)-, (E,E)-, (2E,6E)-3,7,11-Trimethyl-9-(phenylsulfonyl)-2,6,10-dodecatrien-1-ol # |
|---|---|
| Topological Polar Surface Area | 62.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,6E)-9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C21H30O3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFDXZSAOHRHYSQ-VAKGXLRMSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.673 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.784 |
| Compound Name | 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-9-(phenylsulfonyl)-, (E,E)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.192 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.192 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.985117 |
| Inchi | InChI=1S/C21H30O3S/c1-17(2)15-21(25(23,24)20-11-6-5-7-12-20)16-19(4)10-8-9-18(3)13-14-22/h5-7,10-13,15,21-22H,8-9,14,16H2,1-4H3/b18-13+,19-10+ |
| Smiles | CC(=CC(C/C(=C/CC/C(=C/CO)/C)/C)S(=O)(=O)C1=CC=CC=C1)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients