(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
PubChem CID: 7251168
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Abscisin II, (+)-Abscisate, (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate, (7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oate, Abscisate, 2-cis-ABA, (+)-S-ABA, (+)-ABA, CHEBI:37569, 3kb3, 2-cis-(+)-abscisate, (+)-S-ABA(1-), (+)-(S)-ABA(1-), Q61014524 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H19O4- |
| Prediction Swissadme | 1.0 |
| Inchi Key | JLIDBLDQVAYHNE-YKALOCIXSA-M |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.309 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.365 |
| Compound Name | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 263.128 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 263.128 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 263.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.1078406 |
| Inchi | InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m1/s1 |
| Smiles | CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)[O-])/C)O)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients