[(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate
PubChem CID: 163188057
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C26H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRJWHNUFVIACBL-KMDXXIMOSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -4.746 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.336 |
| Compound Name | [(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.496724 |
| Inchi | InChI=1S/C26H30O6/c1-18(2)10-9-15-22(32-26(29)20-13-7-4-8-14-20)24-21(27)16-30-23(24)17-31-25(28)19-11-5-3-6-12-19/h3-8,11-14,18,22-24H,9-10,15-17H2,1-2H3/t22-,23-,24+/m0/s1 |
| Smiles | CC(C)CCC[C@@H]([C@@H]1[C@@H](OCC1=O)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients