(E)-5-[(4aR,5R,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpent-2-enoic acid
PubChem CID: 145966682
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4211427 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-5-[(4aR,5R,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpent-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SNQJSDMEPUVTLK-NJYVDZPESA-N |
| Fcsp3 | 0.7 |
| Logs | -2.626 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.232 |
| Compound Name | (E)-5-[(4aR,5R,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpent-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.731927200000001 |
| Inchi | InChI=1S/C20H30O4/c1-13(10-18(23)24)6-7-15-14(2)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h10,17,21H,5-9,11-12H2,1-4H3,(H,23,24)/b13-10+/t17-,19-,20+/m0/s1 |
| Smiles | CC1=C([C@]2(CCC[C@@]([C@@H]2CC1=O)(C)CO)C)CC/C(=C/C(=O)O)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients