[(3R,5R)-2-(2,3-dihydroxy-4-methylphenyl)-5-hydroxy-6-methoxy-6-methylhept-1-en-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 162879055
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3R,5R)-2-(2,3-dihydroxy-4-methylphenyl)-5-hydroxy-6-methoxy-6-methylhept-1-en-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GONLGJQVJGQQBZ-DSKWWVGFSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -2.897 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.852 |
| Compound Name | [(3R,5R)-2-(2,3-dihydroxy-4-methylphenyl)-5-hydroxy-6-methoxy-6-methylhept-1-en-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.113127444444444 |
| Inchi | InChI=1S/C21H30O6/c1-8-12(2)20(25)27-16(11-17(22)21(5,6)26-7)14(4)15-10-9-13(3)18(23)19(15)24/h8-10,16-17,22-24H,4,11H2,1-3,5-7H3/b12-8-/t16-,17-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H](C[C@H](C(C)(C)OC)O)C(=C)C1=C(C(=C(C=C1)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viscum Multinerve (Plant) Rel Props:Source_db:cmaup_ingredients