(1S,4S,6R,10R,11S,12R)-11-hydroxy-4-methyl-9-methylidene-12-(2-methylprop-1-enyl)-5-oxatricyclo[8.4.0.04,6]tetradec-13-ene-14-carbaldehyde
PubChem CID: 162915066
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,6R,10R,11S,12R)-11-hydroxy-4-methyl-9-methylidene-12-(2-methylprop-1-enyl)-5-oxatricyclo[8.4.0.04,6]tetradec-13-ene-14-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CFQKEQFAVMVVIF-KXMHTTHWSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.09 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.64 |
| Compound Name | (1S,4S,6R,10R,11S,12R)-11-hydroxy-4-methyl-9-methylidene-12-(2-methylprop-1-enyl)-5-oxatricyclo[8.4.0.04,6]tetradec-13-ene-14-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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4087341999999996 |
| Inchi | InChI=1S/C20H28O3/c1-12(2)9-14-10-15(11-21)16-7-8-20(4)17(23-20)6-5-13(3)18(16)19(14)22/h9-11,14,16-19,22H,3,5-8H2,1-2,4H3/t14-,16-,17-,18+,19+,20+/m1/s1 |
| Smiles | CC(=C[C@@H]1C=C([C@H]2CC[C@]3([C@H](O3)CCC(=C)[C@@H]2[C@H]1O)C)C=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Alpina (Plant) Rel Props:Source_db:cmaup_ingredients