(1S,5R,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid
PubChem CID: 5321553
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| Topological Polar Surface Area | 92.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,5R,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C15H26O5S |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBDNFCSOADCJKH-ZYLYHGIXSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (1S,5R,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.15 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 318.15 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.520197 |
| Inchi | InChI=1S/C15H26O5S/c1-9(2)15-8-7-13(3,20-15)10-5-6-14(4,21(17,18)19)11(10)12(15)16/h9-12,16H,5-8H2,1-4H3,(H,17,18,19)/t10?,11?,12?,13-,14+,15-/m0/s1 |
| Smiles | CC(C)[C@]12CC[C@](O1)(C3CC[C@@](C3C2O)(C)S(=O)(=O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients