(1R,4aR,5S,8aR)-5-[(3R)-4-carboxy-3-methylbutyl]-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
PubChem CID: 162911547
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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 | (1R,4aR,5S,8aR)-5-[(3R)-4-carboxy-3-methylbutyl]-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LQOQUVKDAZZZJV-JCRWAUQASA-N |
| Fcsp3 | 0.8 |
| Logs | -4.034 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.463 |
| Compound Name | (1R,4aR,5S,8aR)-5-[(3R)-4-carboxy-3-methylbutyl]-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic 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 | -4.3525264 |
| Inchi | InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h7,13,15-16H,5-6,8-12H2,1-4H3,(H,21,22)(H,23,24)/t13-,15+,16-,19-,20-/m1/s1 |
| Smiles | CC1=CC[C@@H]2[C@@]([C@H]1CC[C@@H](C)CC(=O)O)(CCC[C@@]2(C)C(=O)O)C |
| Nring | 5.0 |
| 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