(1S,4aR,5S,8aR)-5-[(Z,2S)-4-carboxy-2-hydroxy-3-methylbut-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID: 162878564
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4aR,5S,8aR)-5-[(Z,2S)-4-carboxy-2-hydroxy-3-methylbut-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WOWQUELSNFDJRP-RIWWBIFISA-N |
| Fcsp3 | 0.7 |
| Logs | -2.67 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.305 |
| Compound Name | (1S,4aR,5S,8aR)-5-[(Z,2S)-4-carboxy-2-hydroxy-3-methylbut-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.881521 |
| Inchi | InChI=1S/C20H30O5/c1-12-6-7-16-19(3,8-5-9-20(16,4)18(24)25)14(12)11-15(21)13(2)10-17(22)23/h10,14-16,21H,1,5-9,11H2,2-4H3,(H,22,23)(H,24,25)/b13-10-/t14-,15-,16+,19+,20-/m0/s1 |
| Smiles | C/C(=C/C(=O)O)/[C@H](C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lepechinia Caulescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Peritassa Campestris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pseudotsuga Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients