methyl (E)-5-[(1R,4R,4aS,5S,8aS)-4-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
PubChem CID: 162883408
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (E)-5-[(1R,4R,4aS,5S,8aS)-4-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C21H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HXAKMRKMIMKHHX-XQISGVCRSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -1.682 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.27 |
| Compound Name | methyl (E)-5-[(1R,4R,4aS,5S,8aS)-4-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.0362938 |
| Inchi | InChI=1S/C21H34O4/c1-14(11-18(24)25-5)7-8-16-15(2)12-17(23)19-20(3,13-22)9-6-10-21(16,19)4/h11-12,16-17,19,22-23H,6-10,13H2,1-5H3/b14-11+/t16-,17-,19-,20-,21+/m1/s1 |
| Smiles | CC1=C[C@H]([C@@H]2[C@@](CCC[C@]2([C@@H]1CC/C(=C/C(=O)OC)/C)C)(C)CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Remota (Plant) Rel Props:Source_db:cmaup_ingredients