(1R,4S)-4-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1-sulfonic acid
PubChem CID: 5321550
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 83.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | PQQXTQLPHMIWHX-PFSRBDOWSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | (1R,4S)-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 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 302.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,4S)-4-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1-sulfonic acid |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| 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+/m0/s1 |
| Smiles | CC(C)C1=CC2C(CC[C@@]2(C)S(=O)(=O)O)[C@@](CC1)(C)O |
| Xlogp | 1.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H26O4S |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients