[(1R,5Z,7R,9R,10S)-6,7-dihydroxy-10-methyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
PubChem CID: 162844441
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,5Z,7R,9R,10S)-6,7-dihydroxy-10-methyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C16H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IYDYQFJWFLEFKO-SOYIKITFSA-N |
| Fcsp3 | 0.6875 |
| Logs | -2.051 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.608 |
| Compound Name | [(1R,5Z,7R,9R,10S)-6,7-dihydroxy-10-methyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 280.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4512567999999995 |
| Inchi | InChI=1S/C16H24O4/c1-10-5-4-6-14(18)15(19)7-13-12(10)8-16(13,3)9-20-11(2)17/h6,12-13,15,18-19H,1,4-5,7-9H2,2-3H3/b14-6-/t12-,13+,15+,16+/m0/s1 |
| Smiles | CC(=O)OC[C@]1(C[C@@H]2[C@H]1C[C@H](/C(=C/CCC2=C)/O)O)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