Portulol
PubChem CID: 5371330
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| Compound Synonyms | Portulol, FCKGLSONUYBLLE-IDUWFGFVSA-N, (2Z)-2-(2-[1,3a-Bis(hydroxymethyl)-2,5-dimethyl-1,2,3,3a,4,7,8,8a-octahydro-1-azulenyl]ethyl)-2-butene-1,4-diol #, 1,3a-Azulenedimethanol, 1,2,3,3a,4,7,8,8a-octahydro-1-[5-hydroxy-3-(hydroxymethyl)-3-pentenyl]-2,5-dimethyl-, [1R-[1.alpha.,1(Z),2.alpha.,3a.beta.,8a.beta.]]- |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-2-[2-[1,3a-bis(hydroxymethyl)-2,5-dimethyl-2,3,4,7,8,8a-hexahydroazulen-1-yl]ethyl]but-2-ene-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C20H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FCKGLSONUYBLLE-IDUWFGFVSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.296 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.357 |
| Compound Name | Portulol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5476256000000004 |
| Inchi | InChI=1S/C20H34O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,16,18,21-24H,3,5-6,8-14H2,1-2H3/b17-7- |
| Smiles | CC1CC2(CC(=CCCC2C1(CC/C(=C/CO)/CO)CO)C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients