Pseudoivalin
PubChem CID: 257279
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| Compound Synonyms | Pseudoivalin, 1461-34-3, Pseuudoivalin, C09534, (3aR,4aR,5R,9aR)-5-Hydroxy-5,8-dimethyl-3-methylene-3a,4,4a,5,6,7,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one, AC1L5WFB, (3aR,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one, CHEBI:8606, CHEMBL3593384, DTXSID40292745, NSC85243, NSC 85243, NSC-85243, Q27108110 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLYBLORMANTURF-RGCMKSIDSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.704 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.75 |
| Compound Name | Pseudoivalin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2237963999999995 |
| Inchi | InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15-/m1/s1 |
| Smiles | CC1=C2CC[C@@]([C@@H]2C[C@H]3[C@@H](C1)OC(=O)C3=C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Triquetrifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all