Shiromodiol diacetate
PubChem CID: 13559439
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| Compound Synonyms | Shiromodiol diacetate, 20071-58-3, CHEBI:9136, NSC707626, NSC-707626, C09725, [(1S,2R,3R,4S,6E,10S)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate, CHEMBL1980398, DTXSID20543843, Q27108287, (1S,2R,3R,4S,6E,10S)-6,10-Dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diyl diacetate, [(1S,2R,3R,4S,6E,10S)-2-acetoxy-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2R,3R,4S,6E,10S)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C19H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DRGFRBPYLMWXJS-RUQCQGRMSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -4.031 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.289 |
| Compound Name | Shiromodiol diacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5613528000000003 |
| Inchi | InChI=1S/C19H30O5/c1-11(2)16-15(22-13(4)20)10-12(3)8-7-9-19(6)18(24-19)17(16)23-14(5)21/h8,11,15-18H,7,9-10H2,1-6H3/b12-8+/t15-,16+,17+,18-,19-/m0/s1 |
| Smiles | C/C/1=C\CC[C@]2([C@@H](O2)[C@@H]([C@@H]([C@H](C1)OC(=O)C)C(C)C)OC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lindera Triloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all