[(1S,2R,5S,9S,10E,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] formate
PubChem CID: 163188116
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2R,5S,9S,10E,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] formate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KXWFDYNNCDYRQV-FIJKLRHYSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.196 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.594 |
| Compound Name | [(1S,2R,5S,9S,10E,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] formate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 366.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.760187600000001 |
| Inchi | InChI=1S/C21H34O5/c1-15(2)21-10-8-19(4,24)13-17(23)12-16(3)6-7-18(25-14-22)20(5,26-21)9-11-21/h8,10,14-16,18,24H,6-7,9,11-13H2,1-5H3/b10-8+/t16-,18+,19+,20-,21-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]([C@@]2(CC[C@@](O2)(/C=C/[C@@](CC(=O)C1)(C)O)C(C)C)C)OC=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients