(4(S)-(+)-Ipomeanol)
PubChem CID: 6711829
Connections displayed (default: 10).
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| Compound Synonyms | NSC644432, (4(S)-(+)-Ipomeanol), CHEMBL1965801, NSC-644432, 1-(3-Furyl)-4(S)-hydroxy-1-pentanone, NCI60_015056 |
|---|---|
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-1-(furan-3-yl)-4-hydroxypentan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C9H12O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RJYQLMILDVERHH-ZETCQYMHSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -1.834 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.133 |
| Compound Name | (4(S)-(+)-Ipomeanol) |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 168.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 168.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4563237333333334 |
| Inchi | InChI=1S/C9H12O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-7,10H,2-3H2,1H3/t7-/m0/s1 |
| Smiles | C[C@@H](CCC(=O)C1=COC=C1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bryophyllum Calycinum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all