Blennin C
PubChem CID: 14412879
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| Compound Synonyms | Blennin C, 6KCZ199U0E, UNII-6KCZ199U0E, 62824-38-8, 2(5H)-Furanone, 3-(2-(4,4-dimethyl-1-cyclopenten-1-yl)propyl)-4-(hydroxymethyl)-, (R)-, 3-((2R)-2-(4,4-Dimethyl-1-cyclopenten-1-yl)propyl)-4-(hydroxymethyl)-2(5H)-furanone, 4-((2R)-2-(4,4-Dimethylcyclopenten-1-yl)propyl)-3-(hydroxymethyl)-2H-furan-5-one, 3-[(2R)-2-(4,4-Dimethyl-1-cyclopenten-1-yl)propyl]-4-(hydroxymethyl)-2(5H)-furanone, 4-[(2R)-2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one, DTXSID201129594, AKOS040750822 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(2R)-2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASKJTZIKSPCIKT-SNVBAGLBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Blennin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.161295599999999 |
| Inchi | InChI=1S/C15H22O3/c1-10(11-4-5-15(2,3)7-11)6-13-12(8-16)9-18-14(13)17/h4,10,16H,5-9H2,1-3H3/t10-/m1/s1 |
| Smiles | C[C@H](CC1=C(COC1=O)CO)C2=CCC(C2)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Supina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients