2-[(2S,3S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
PubChem CID: 163043786
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-[(2S,3S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIFSGBXERHTHHK-XMUHMHRVSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.661 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.075 |
| Compound Name | 2-[(2S,3S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.007614800000001 |
| Inchi | InChI=1S/C20H32O6/c1-7-19(5)14(21)10-13-18(4,11-15(22)23)12(17(2,3)16(24)25)8-9-20(13,6)26-19/h7,12-14,21H,1,8-11H2,2-6H3,(H,22,23)(H,24,25)/t12-,13+,14+,18-,19+,20+/m1/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1C[C@@H]([C@](O2)(C)C=C)O)(C)CC(=O)O)C(C)(C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients