(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
PubChem CID: 21626585
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IGKFNPVVYQKSIH-BSNKOYPYSA-N |
| Fcsp3 | 0.65 |
| Logs | -6.802 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.422 |
| Compound Name | (4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.560139599999999 |
| Inchi | InChI=1S/C20H30O2/c1-14(2)7-5-10-18-17-12-11-15(3)8-6-9-16(4)19(17)13-22-20(18)21/h7-8,17-19H,4-6,9-13H2,1-3H3/b15-8+/t17-,18+,19+/m1/s1 |
| Smiles | C/C/1=C\CCC(=C)[C@@H]2COC(=O)[C@H]([C@H]2CC1)CCC=C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients