(3R)-5-[(1R,2S,5R,8aS)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID: 162882279
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R)-5-[(1R,2S,5R,8aS)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C22H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQFJNPAKSUOMPS-ZBWGPZDVSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.445 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.64 |
| Compound Name | (3R)-5-[(1R,2S,5R,8aS)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.879561200000001 |
| Inchi | InChI=1S/C22H36O4/c1-15(13-20(24)25)10-12-22(5)16(2)8-9-18-19(22)7-6-11-21(18,4)14-26-17(3)23/h9,15-16,19H,6-8,10-14H2,1-5H3,(H,24,25)/t15-,16+,19-,21+,22-/m1/s1 |
| Smiles | C[C@H]1CC=C2[C@H]([C@]1(C)CC[C@@H](C)CC(=O)O)CCC[C@@]2(C)COC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eleutherococcus Sessiliflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xeranthemum Cylindraceum (Plant) Rel Props:Source_db:cmaup_ingredients