(E)-3-[(3S)-5-acetyl-6-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid
PubChem CID: 163187194
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-3-[(3S)-5-acetyl-6-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H14O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YFMFSKHARZNAFM-BSPAPZMXSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -2.239 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.954 |
| Compound Name | (E)-3-[(3S)-5-acetyl-6-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 290.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.418708771428571 |
| Inchi | InChI=1S/C15H14O6/c1-8(16)14-11-7-9(3-6-13(17)18)21-15(19)10(11)4-5-12(14)20-2/h3-6,9H,7H2,1-2H3,(H,17,18)/b6-3+/t9-/m1/s1 |
| Smiles | CC(=O)C1=C(C=CC2=C1C[C@H](OC2=O)/C=C/C(=O)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cytisus Caramanicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Embelia Barbeyana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Bovei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neonotonia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients