[(1R,5Z,9R,10S)-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
PubChem CID: 162962242
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,5Z,9R,10S)-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C18H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KCFAQTZVEDBYAS-FEDFCMBSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.201 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.955 |
| Compound Name | [(1R,5Z,9R,10S)-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6129924000000004 |
| Inchi | InChI=1S/C18H26O4/c1-12-6-5-7-14(10-21-4)17(20)8-16-15(12)9-18(16,3)11-22-13(2)19/h7,15-16H,1,5-6,8-11H2,2-4H3/b14-7-/t15-,16+,18+/m0/s1 |
| Smiles | CC(=O)OC[C@]1(C[C@@H]2[C@H]1CC(=O)/C(=C\CCC2=C)/COC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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