[(1R,2R,5S)-2-[(1S)-4-(1-acetyloxy-2-hydroxypropan-2-yl)-2-oxocyclopent-3-en-1-yl]-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
PubChem CID: 11100632
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2R,5S)-2-[(1S)-4-(1-acetyloxy-2-hydroxypropan-2-yl)-2-oxocyclopent-3-en-1-yl]-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C19H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LTORKLXEGAHTJM-OHAFEYBFSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -4.806 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.944 |
| Compound Name | [(1R,2R,5S)-2-[(1S)-4-(1-acetyloxy-2-hydroxypropan-2-yl)-2-oxocyclopent-3-en-1-yl]-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4514420000000006 |
| Inchi | InChI=1S/C19H26O7/c1-11(20)24-9-17(3,23)13-7-14(15(22)8-13)19(10-25-12(2)21)6-5-16-18(19,4)26-16/h8,14,16,23H,5-7,9-10H2,1-4H3/t14-,16+,17?,18+,19+/m1/s1 |
| Smiles | CC(=O)OC[C@@]1(CC[C@H]2[C@@]1(O2)C)[C@@H]3CC(=CC3=O)C(C)(COC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Siparuna Pauciflora (Plant) Rel Props:Source_db:cmaup_ingredients