4-[(E)-3-hydroxybut-1-enyl]-3,5-dimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
PubChem CID: 11968660
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-[(E)-3-hydroxybut-1-enyl]-3,5-dimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Molecular Formula | C19H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWZWGUSLEFAOTA-GJEHNFSOSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -0.649 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.972 |
| Compound Name | 4-[(E)-3-hydroxybut-1-enyl]-3,5-dimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.0902342000000007 |
| Inchi | InChI=1S/C19H30O8/c1-10-6-12(22)7-19(3,13(10)5-4-11(2)21)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h4-6,11,13-18,20-21,23-25H,7-9H2,1-3H3/b5-4+/t11?,13?,14-,15-,16+,17-,18-,19?/m1/s1 |
| Smiles | CC1=CC(=O)CC(C1/C=C/C(C)O)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Galega Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Phoenicea (Plant) Rel Props:Source_db:cmaup_ingredients