(1S,4R,6R,9E,11R)-4-(hydroxymethyl)-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
PubChem CID: 11369084
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4R,6R,9E,11R)-4-(hydroxymethyl)-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KDQGMEXTUQAXLS-ZMRUPOPKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.905 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.512 |
| Compound Name | (1S,4R,6R,9E,11R)-4-(hydroxymethyl)-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1372902 |
| Inchi | InChI=1S/C15H20O4/c1-9-3-4-13-15(8-16,19-13)6-5-11-10(2)14(17)18-12(11)7-9/h7,11-13,16H,2-6,8H2,1H3/b9-7+/t11-,12+,13+,15+/m0/s1 |
| Smiles | C/C/1=C\[C@@H]2[C@@H](CC[C@]3([C@H](O3)CC1)CO)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients