(1S,9R,12S)-4-hydroxy-1,11,11-trimethyl-8,10-dioxo-5-propan-2-yltricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbaldehyde
PubChem CID: 162949518
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| Topological Polar Surface Area | 71.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,9R,12S)-4-hydroxy-1,11,11-trimethyl-8,10-dioxo-5-propan-2-yltricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DLYLYXIDKXMSDL-GQWAEJPESA-N |
| Fcsp3 | 0.55 |
| Logs | -4.064 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.908 |
| Compound Name | (1S,9R,12S)-4-hydroxy-1,11,11-trimethyl-8,10-dioxo-5-propan-2-yltricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9955296000000002 |
| Inchi | InChI=1S/C20H24O4/c1-10(2)11-6-12-14(7-15(11)22)20(5)8-13(17(12)23)18(24)19(3,4)16(20)9-21/h6-7,9-10,13,16,22H,8H2,1-5H3/t13-,16+,20+/m0/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)C(=O)[C@@H]3C[C@]2([C@@H](C(C3=O)(C)C)C=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glaucium Oxylobum (Plant) Rel Props:Source_db:cmaup_ingredients