[(1R,4Z,9S,11R)-11-(hydroxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate
PubChem CID: 146116053
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | QAJQSFVKZGNURU-WUSAYZOBSA-N |
| Fcsp3 | 0.6470588235294118 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Compound Name | [(1R,4Z,9S,11R)-11-(hydroxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,4Z,9S,11R)-11-(hydroxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -2.251825 |
| Inchi | InChI=1S/C17H24O4/c1-11-5-4-6-13(9-21-12(2)19)16(20)7-15-14(11)8-17(15,3)10-18/h6,14-15,18H,1,4-5,7-10H2,2-3H3/b13-6-/t14-,15-,17+/m1/s1 |
| Smiles | CC(=O)OC/C/1=C/CCC(=C)[C@H]2C[C@@]([C@@H]2CC1=O)(C)CO |
| Xlogp | 1.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C17H24O4 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhodiola Quadrifida (Plant) Rel Props:Source_db:cmaup_ingredients