(4S)-4-Hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3-(hydroxymethyl)-5,5-dimethyl-2-cyclohexen-1-one
PubChem CID: 10977562
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| Compound Synonyms | 358721-34-3, (4S)-4-Hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3-(hydroxymethyl)-5,5-dimethyl-2-cyclohexen-1-one, (4S)-4-Hydroxy-4-((1E,3R)-3-hydroxy-1-buten-1-yl)-3-(hydroxymethyl)-5,5-dimethyl-2-cyclohexen-1-one, DTXSID101114033 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C13H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UGAGXSNJVTWRDT-FDGVXQHPSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -3.879 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.818 |
| Compound Name | (4S)-4-Hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3-(hydroxymethyl)-5,5-dimethyl-2-cyclohexen-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 240.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 240.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.0373538 |
| Inchi | InChI=1S/C13H20O4/c1-9(15)4-5-13(17)10(8-14)6-11(16)7-12(13,2)3/h4-6,9,14-15,17H,7-8H2,1-3H3/b5-4+/t9-,13-/m1/s1 |
| Smiles | C[C@H](/C=C/[C@]1(C(=CC(=O)CC1(C)C)CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apocynum Venetum (Plant) Rel Props:Source_db:cmaup_ingredients