(1S,4aR,5S,8aS)-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
PubChem CID: 162998495
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4aR,5S,8aS)-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZATVCCDJRSRELS-FEHORTKBSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.763 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.229 |
| Compound Name | (1S,4aR,5S,8aS)-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8106280000000003 |
| Inchi | InChI=1S/C20H28O4/c1-13-5-8-16-19(2,9-4-10-20(16,3)18(22)23)15(13)7-6-14-11-17(21)24-12-14/h5,11,15-16H,4,6-10,12H2,1-3H3,(H,22,23)/t15-,16-,19+,20-/m0/s1 |
| Smiles | CC1=CC[C@H]2[C@@]([C@H]1CCC3=CC(=O)OC3)(CCC[C@]2(C)C(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrullus Colocynthis (Plant) Rel Props:Source_db:cmaup_ingredients