Pacifigorgiol
PubChem CID: 91747130
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| Compound Synonyms | Pacifigorgiol, QGALFKRHZSPTEG-FTZDKPJWSA-N |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3aR,4S,5R)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 1.0 |
| Inchi Key | QGALFKRHZSPTEG-FTZDKPJWSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.718 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.456 |
| Compound Name | Pacifigorgiol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7924064 |
| Inchi | InChI=1S/C15H26O/c1-10(2)9-14-11(3)5-6-13-12(4)7-8-15(13,14)16/h9,11-14,16H,5-8H2,1-4H3/t11-,12-,13?,14-,15-/m1/s1 |
| Smiles | C[C@@H]1CCC2[C@@H](CC[C@@]2([C@@H]1C=C(C)C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients