methyl (1S,2S,5S,7S,8S,9R,10S)-5-(furan-3-yl)-8-(3-hydroxypropyl)-7,9-dimethyl-3-oxo-4,11-dioxatricyclo[7.2.1.02,7]dodecane-10-carboxylate
PubChem CID: 11090466
Connections displayed (default: 10).
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| Topological Polar Surface Area | 95.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1S,2S,5S,7S,8S,9R,10S)-5-(furan-3-yl)-8-(3-hydroxypropyl)-7,9-dimethyl-3-oxo-4,11-dioxatricyclo[7.2.1.02,7]dodecane-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C21H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OZFCLAKIBWLJPK-OCWMMRLVSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.24 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.181 |
| Compound Name | methyl (1S,2S,5S,7S,8S,9R,10S)-5-(furan-3-yl)-8-(3-hydroxypropyl)-7,9-dimethyl-3-oxo-4,11-dioxatricyclo[7.2.1.02,7]dodecane-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3827204571428586 |
| Inchi | InChI=1S/C21H28O7/c1-20-9-13(12-6-8-26-11-12)28-18(23)16(20)14-10-21(2,15(20)5-4-7-22)17(27-14)19(24)25-3/h6,8,11,13-17,22H,4-5,7,9-10H2,1-3H3/t13-,14-,15-,16-,17+,20-,21+/m0/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@@H]1[C@@H]3C[C@]([C@H]2CCCO)([C@H](O3)C(=O)OC)C)C4=COC=C4 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients