(2S)-2-hydroxy-4-[(1R,2S)-1-hydroxy-2-methylbutyl]-3-methyl-2H-furan-5-one
PubChem CID: 162935801
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 269.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-2-hydroxy-4-[(1R,2S)-1-hydroxy-2-methylbutyl]-3-methyl-2H-furan-5-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C10H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VRTCJUXPNAIHPP-NGESMGFYSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (2S)-2-hydroxy-4-[(1R,2S)-1-hydroxy-2-methylbutyl]-3-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 200.105 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 200.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 200.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5008507999999998 |
| Inchi | InChI=1S/C10H16O4/c1-4-5(2)8(11)7-6(3)9(12)14-10(7)13/h5,8-9,11-12H,4H2,1-3H3/t5-,8+,9-/m0/s1 |
| Smiles | CC[C@H](C)[C@H](C1=C([C@H](OC1=O)O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients