(3R)-5-[(1S,2R,5R,8aS)-5-(hydroxymethyl)-1,2,5-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
PubChem CID: 162861492
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R)-5-[(1S,2R,5R,8aS)-5-(hydroxymethyl)-1,2,5-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NMAKPYRBEIRSSB-QXUJUKQOSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.725 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.86 |
| Compound Name | (3R)-5-[(1S,2R,5R,8aS)-5-(hydroxymethyl)-1,2,5-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8044263999999997 |
| Inchi | InChI=1S/C20H32O4/c1-13(10-18(23)24)7-9-20(4)14(2)17(22)11-16-15(20)6-5-8-19(16,3)12-21/h11,13-15,21H,5-10,12H2,1-4H3,(H,23,24)/t13-,14+,15-,19+,20-/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)CO |
| 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