(8R,10R,16R)-9-hydroxy-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-6-one
PubChem CID: 5316987
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 59.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (8R,10R,16R)-9-hydroxy-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDVDGGIHTUCGMX-ZDKYKMBBSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.233 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.202 |
| Compound Name | (8R,10R,16R)-9-hydroxy-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.740728 |
| Inchi | InChI=1S/C20H28O4/c1-10-12-14(23-17(10)22)13(21)15-19(4)8-5-7-18(2,3)11(19)6-9-20(15)16(12)24-20/h11,13-16,21H,5-9H2,1-4H3/t11-,13?,14-,15+,16?,19?,20?/m1/s1 |
| Smiles | CC1=C2[C@H](C([C@H]3C4(CCCC([C@H]4CCC35C2O5)(C)C)C)O)OC1=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients