(3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol
PubChem CID: 162957043
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UMXJEXAFNWMBJX-KYLSFTOHSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -1.904 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.613 |
| Compound Name | (3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4127939999999994 |
| Inchi | InChI=1S/C15H26O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,9,11-14,16-18H,5-8H2,1-3H3/t9-,11+,12+,13+,14-/m1/s1 |
| Smiles | C[C@@H]1C=C([C@@H]([C@@H]([C@@H]2[C@H]1CC(C2)(C)C)O)CO)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Supina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients