3-[[(4aS,5R,8R,8aR)-8-(2-hydroxypropan-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID: 162969002
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-[[(4aS,5R,8R,8aR)-8-(2-hydroxypropan-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C18H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KNMTVSXNKQTBFZ-UQOMUDLDSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -2.676 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.084 |
| Compound Name | 3-[[(4aS,5R,8R,8aR)-8-(2-hydroxypropan-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0681854 |
| Inchi | InChI=1S/C18H28O5/c1-11-4-7-15(18(2,3)22)14-8-12(5-6-13(11)14)10-23-17(21)9-16(19)20/h8,11,13-15,22H,4-7,9-10H2,1-3H3,(H,19,20)/t11-,13+,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)COC(=O)CC(=O)O)C(C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chiloscyphus Rivularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Conocarpus Erectus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fabiana Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lupinus Pilosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Magnolia Fraseri (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients