(4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid
PubChem CID: 145978659
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| Compound Synonyms | CHEMBL4208416 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C19H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JPRBFLLJRHEFCK-QFLDUGJNSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.989 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.817 |
| Compound Name | (4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.571160600000001 |
| Inchi | InChI=1S/C19H26O4/c1-12(11-17(20)21)7-8-14-13(2)9-10-19(3)15(14)5-4-6-16(19)18(22)23/h4-6,11,13-15H,7-10H2,1-3H3,(H,20,21)(H,22,23)/b12-11+/t13-,14-,15+,19+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@@H]([C@H]1CC/C(=C/C(=O)O)/C)C=CC=C2C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients