[(1S,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 163185198
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 59.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C25H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IAXVXZLOCDEEHV-SOKBWVMISA-N |
| Fcsp3 | 0.64 |
| Logs | -4.294 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.238 |
| Compound Name | [(1S,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.391052006896553 |
| Inchi | InChI=1S/C25H36O4/c1-6-17(2)23(27)29-22-11-13-24(4)20(9-8-19-12-14-28-15-19)18(3)7-10-21(24)25(22,5)16-26/h6,12,14-15,20-22,26H,3,7-11,13,16H2,1-2,4-5H3/b17-6-/t20-,21+,22-,24+,25-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CO)CCC(=C)[C@H]2CCC3=COC=C3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients