(1S,3aR,4R,8aS)-4-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1-sulfonic acid
PubChem CID: 10017818
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 83.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3aR,4R,8aS)-4-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1-sulfonic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C15H26O4S |
| Prediction Swissadme | 1.0 |
| Inchi Key | PQQXTQLPHMIWHX-BARDWOONSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -1.531 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.859 |
| Compound Name | (1S,3aR,4R,8aS)-4-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1-sulfonic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.155 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.155 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 302.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6289032 |
| Inchi | InChI=1S/C15H26O4S/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,13(12)9-11)20(17,18)19/h9-10,12-13,16H,5-8H2,1-4H3,(H,17,18,19)/t12-,13+,14-,15+/m1/s1 |
| Smiles | CC(C)C1=C[C@H]2[C@@H](CC[C@]2(C)S(=O)(=O)O)[C@](CC1)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients