rel-(3R,3aR,8aS)-3-isopropenyl-8a-methyl-1,2,3,3a,4,5,8,8a-octahydroazulene-6-carbaldehyde
PubChem CID: 639281
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| Compound Synonyms | rel-(3R,3aR,8aS)-3-isopropenyl-8a-methyl-1,2,3,3a,4,5,8,8a-octahydroazulene-6-carbaldehyde, 6-azulenecarboxaldehyde, 1,2,3,3a,4,7,8,8a-octahydro-3a-methyl-1-(1-methylethenyl)-, (1S,3aR,8aS)-, InChI=1/C15H22O/c1-11(2)13-7-9-15(3)8-6-12(10-16)4-5-14(13)15/h6,10,13-14H,1,4-5,7-9H2,2-3H3/t13-,14+,15+/m1/s |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJLQWQUZCQLZHA-ILXRZTDVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.012 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.821 |
| Compound Name | rel-(3R,3aR,8aS)-3-isopropenyl-8a-methyl-1,2,3,3a,4,5,8,8a-octahydroazulene-6-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8274079999999993 |
| Inchi | InChI=1S/C15H22O/c1-11(2)13-7-9-15(3)8-6-12(10-16)4-5-14(13)15/h6,10,13-14H,1,4-5,7-9H2,2-3H3/t13-,14+,15+/m1/s1 |
| Smiles | CC(=C)[C@H]1CC[C@]2([C@H]1CCC(=CC2)C=O)C |
| 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