(3R,5S,7R,8E)-7-hydroxy-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one
PubChem CID: 101888469
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,5S,7R,8E)-7-hydroxy-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUIAXFIOJVPUAF-YEXIAHCESA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.262 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.708 |
| Compound Name | (3R,5S,7R,8E)-7-hydroxy-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.536727842105263 |
| Inchi | InChI=1S/C15H18O4/c1-8-4-10(16)6-15(3)14(19-15)13(17)12-9(2)7-18-11(12)5-8/h4,7,10,14,16H,5-6H2,1-3H3/b8-4+/t10-,14-,15-/m0/s1 |
| Smiles | C/C/1=C\[C@@H](C[C@]2([C@@H](O2)C(=O)C3=C(C1)OC=C3C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients