[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate
PubChem CID: 162896612
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C17H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPTYHUPNHDORPF-FIRJTHROSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -2.811 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.013 |
| Compound Name | [(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8541242000000002 |
| Inchi | InChI=1S/C17H26O4/c1-7-17(6,20)11-15(19)9-13(4)10-16(8-12(2)3)21-14(5)18/h7-9,16,20H,1,10-11H2,2-6H3/b13-9+/t16-,17+/m1/s1 |
| Smiles | CC(=C[C@H](C/C(=C/C(=O)C[C@](C)(C=C)O)/C)OC(=O)C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Source_db:cmaup_ingredients