(3S,3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde
PubChem CID: 15109132
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WPMQNEQQAADIBR-YDHLFZDLSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.667 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.252 |
| Compound Name | (3S,3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.981501 |
| Inchi | InChI=1S/C15H24O2/c1-14(2,17)12-7-9-15(3)8-6-11(10-16)4-5-13(12)15/h6,10,12-13,17H,4-5,7-9H2,1-3H3/t12-,13-,15-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@H]1CCC(=CC2)C=O)C(C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients