Neroplofurol
PubChem CID: 46886833
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| Compound Synonyms | Neroplofurol, rel-(3S,6R,7S,10R)-7,10-epoxy-3,7,11-trimethyldodec-1-ene-3,6,11-triol, (1R,4S)-1-((2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl)-4-methylhex-5-ene-1,4-diol, (1R,4S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol, CHEMBL1095922, (1R,4S)-1-[(2S,5R)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-4-methyl-hex-5-ene-1,4-diol, 1220194-97-7 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C15H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HSXGLWCOJRXCCK-GBOPCIDUSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -1.172 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.195 |
| Compound Name | Neroplofurol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 272.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.825787 |
| Inchi | InChI=1S/C15H28O4/c1-6-14(4,18)9-7-11(16)15(5)10-8-12(19-15)13(2,3)17/h6,11-12,16-18H,1,7-10H2,2-5H3/t11-,12-,14-,15+/m1/s1 |
| Smiles | C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@@H](CC[C@@](C)(C=C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oplopanax Elatus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Oplopanax Horridus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all