(3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde
PubChem CID: 15382196
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NTTSLVFCLFHQOQ-HQRMLTQVSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.519 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.487 |
| Compound Name | (3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6391342 |
| Inchi | InChI=1S/C20H28O3/c1-13(2)6-5-8-20(4)9-7-15(11-21)19(23)16-10-14(3)17(12-22)18(16)20/h6-7,12,16,18,21H,5,8-11H2,1-4H3/t16-,18+,20-/m0/s1 |
| Smiles | CC1=C([C@H]2[C@H](C1)C(=O)C(=CC[C@]2(C)CCC=C(C)C)CO)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Odoratissimum (Plant) Rel Props:Source_db:cmaup_ingredients