(1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid
PubChem CID: 162993583
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Is Pains | False |
| Molecular Formula | C14H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DYMQVMRFUANGAZ-CJHXPDOISA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.09 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 296.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 296.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3814050000000002 |
| Inchi | InChI=1S/C14H16O7/c1-2-6(11(15)16)10-14(19)4-3-7-8(12(17)18)5-20-13(21-10)9(7)14/h3-7,9-10,13,19H,2H2,1H3,(H,15,16)(H,17,18)/t6-,7-,9-,10+,13-,14+/m1/s1 |
| Smiles | CC[C@H]([C@H]1[C@@]2(C=C[C@H]3[C@@H]2[C@@H](O1)OC=C3C(=O)O)O)C(=O)O |
| 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