[(2E,4R)-3,7-dimethyl-1-(5-methyl-2-oxochromen-4-yl)oxyocta-2,6-dien-4-yl] acetate
PubChem CID: 162946861
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2E,4R)-3,7-dimethyl-1-(5-methyl-2-oxochromen-4-yl)oxyocta-2,6-dien-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C22H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GYFARDLIBDGFNP-HAZIXKIPSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.734 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.626 |
| Compound Name | [(2E,4R)-3,7-dimethyl-1-(5-methyl-2-oxochromen-4-yl)oxyocta-2,6-dien-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.270533074074075 |
| Inchi | InChI=1S/C22H26O5/c1-14(2)9-10-18(26-17(5)23)15(3)11-12-25-20-13-21(24)27-19-8-6-7-16(4)22(19)20/h6-9,11,13,18H,10,12H2,1-5H3/b15-11+/t18-/m1/s1 |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C=C2OC/C=C(\C)/[C@@H](CC=C(C)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lonicera Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients