(1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-one
PubChem CID: 102027802
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YKEHNOIZROQZFO-JMDDESECSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -1.998 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.516 |
| Compound Name | (1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1260947999999997 |
| Inchi | InChI=1S/C15H24O3/c1-8-11(17)6-10-12(8)13-9(14(13,2)3)4-5-15(10,18)7-16/h8-10,12-13,16,18H,4-7H2,1-3H3/t8-,9-,10+,12-,13-,15-/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](CC1=O)[C@@](CC[C@@H]3[C@H]2C3(C)C)(CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laburnum Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients