[(1R,2S,3S,4S,5R,6E,10R)-2,4-diacetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-5-yl] (E)-2-methylbut-2-enoate
PubChem CID: 162922208
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3S,4S,5R,6E,10R)-2,4-diacetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-5-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C24H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VAHXUPCHSREXPT-NPEBCQQESA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.142 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.752 |
| Compound Name | [(1R,2S,3S,4S,5R,6E,10R)-2,4-diacetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-5-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.387379000000001 |
| Inchi | InChI=1S/C24H36O7/c1-9-14(4)23(27)30-19-15(5)11-10-12-24(8)22(31-24)21(29-17(7)26)18(13(2)3)20(19)28-16(6)25/h9,11,13,18-22H,10,12H2,1-8H3/b14-9+,15-11+/t18-,19+,20-,21-,22+,24+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]\1[C@H]([C@@H]([C@@H]([C@@H]2[C@](O2)(CC/C=C1\C)C)OC(=O)C)C(C)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Thymifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycine Falcata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Picradeniopsis Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients