(1S,4S,8R,10S,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid
PubChem CID: 38348951
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,8R,10S,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C14H14O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GRJLGDWPUYQSHL-YFSQTLAZSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.456 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.833 |
| Compound Name | (1S,4S,8R,10S,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 278.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4664623999999997 |
| Inchi | InChI=1S/C14H14O6/c1-2-6-10-14(20-12(6)17)4-3-7-8(11(15)16)5-18-13(19-10)9(7)14/h3-7,9-10,13H,2H2,1H3,(H,15,16)/t6-,7+,9+,10-,13+,14-/m0/s1 |
| Smiles | CC[C@H]1[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)OC=C4C(=O)O)OC1=O |
| Nring | 4.0 |
| 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