4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one
PubChem CID: 163041276
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HGOYESLTHATKEV-HTRKUNOGSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.793 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.744 |
| Compound Name | 4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0504234 |
| Inchi | InChI=1S/C20H24O5/c1-13(2)7-8-16(22)15(12-21)9-10-24-18-11-19(23)25-17-6-4-5-14(3)20(17)18/h4-7,9,11,16,21-22H,8,10,12H2,1-3H3/b15-9+/t16-/m1/s1 |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C=C2OC/C=C(\CO)/[C@@H](CC=C(C)C)O |
| 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