(1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID: 132587052
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| Compound Synonyms | AKOS032962450 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGBZFOQXPOGACY-ONCXSQPRSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.129 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.755 |
| Compound Name | (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.0485396 |
| Inchi | InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 |
| Smiles | CC(=CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C)C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients