(1S,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-pent-4-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID: 162888727
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-pent-4-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C19H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQUKNNORHGLHKG-RWQQGDIJSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -4.565 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.218 |
| Compound Name | (1S,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-pent-4-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7946713999999995 |
| Inchi | InChI=1S/C19H30O2/c1-5-6-7-9-15-14(2)10-11-16-18(15,3)12-8-13-19(16,4)17(20)21/h5,15-16H,1-2,6-13H2,3-4H3,(H,20,21)/t15-,16-,18-,19+/m1/s1 |
| Smiles | C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@H]2CCCC=C)(C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Oxycedrus (Plant) Rel Props:Source_db:cmaup_ingredients