2-[(5R,6S,7aS)-6-ethenyl-7a-hydroxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid
PubChem CID: 163045963
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(5R,6S,7aS)-6-ethenyl-7a-hydroxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LCYXSLKTAYHKQA-VQISRLSMSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.553 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.275 |
| Compound Name | 2-[(5R,6S,7aS)-6-ethenyl-7a-hydroxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.293584799999999 |
| Inchi | InChI=1S/C15H18O5/c1-5-14(4)7-15(19)11(9(3)13(18)20-15)6-10(14)8(2)12(16)17/h5,10,19H,1-2,6-7H2,3-4H3,(H,16,17)/t10-,14+,15-/m0/s1 |
| Smiles | CC1=C2C[C@H]([C@](C[C@@]2(OC1=O)O)(C)C=C)C(=C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Subcuneatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Castanea Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ferula Ammoniacum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leucocarpus Perfoliatus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pistacia Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rapanea Neurophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rogeria Adenophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Stemodia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Trifolium Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients