(3R,4aR,7S,7aS)-3-hydroxy-3'-[(1S)-1-hydroxyethyl]spiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,5'-furan]-2'-one
PubChem CID: 162861264
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,4aR,7S,7aS)-3-hydroxy-3'-[(1S)-1-hydroxyethyl]spiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,5'-furan]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C13H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXSIFLZTMKFILP-WPVFPWIVSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -1.254 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.259 |
| Compound Name | (3R,4aR,7S,7aS)-3-hydroxy-3'-[(1S)-1-hydroxyethyl]spiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,5'-furan]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 252.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6656491999999996 |
| Inchi | InChI=1S/C13H16O5/c1-7(14)9-5-13(18-12(9)16)3-2-8-4-11(15)17-6-10(8)13/h2-3,5,7-8,10-11,14-15H,4,6H2,1H3/t7-,8-,10+,11+,13-/m0/s1 |
| Smiles | C[C@@H](C1=C[C@]2(C=C[C@@H]3[C@H]2CO[C@H](C3)O)OC1=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Salicina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achillea Wilhelmsii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Backhousia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Blighia Welwitschii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cunninghamia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Juniperus Ashei (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Kalanchoe Blossfeldiana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sassafras Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Tanacetum Nubigenum (Plant) Rel Props:Source_db:cmaup_ingredients