(3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde
PubChem CID: 15109135
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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 | 382.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PCZBIBVQEWVBFK-GNXJLENFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.752 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.22 |
| Compound Name | (3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8997017999999994 |
| Inchi | InChI=1S/C15H22O2/c1-11(2)15(17)9-8-14(3)7-6-12(10-16)4-5-13(14)15/h6,10,13,17H,1,4-5,7-9H2,2-3H3/t13-,14+,15?/m1/s1 |
| Smiles | CC(=C)C1(CC[C@]2([C@H]1CCC(=CC2)C=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients