(3R)-5-[(1S,2R,5R,8aS)-5-(acetyloxymethyl)-1,2,5-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
PubChem CID: 162940123
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R)-5-[(1S,2R,5R,8aS)-5-(acetyloxymethyl)-1,2,5-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XUAJWQKIERIVIK-APLIQRHDSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.825 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.626 |
| Compound Name | (3R)-5-[(1S,2R,5R,8aS)-5-(acetyloxymethyl)-1,2,5-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2921558000000015 |
| Inchi | InChI=1S/C22H34O5/c1-14(11-20(25)26)8-10-22(5)15(2)19(24)12-18-17(22)7-6-9-21(18,4)13-27-16(3)23/h12,14-15,17H,6-11,13H2,1-5H3,(H,25,26)/t14-,15+,17-,21+,22-/m1/s1 |
| Smiles | C[C@H]1C(=O)C=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