Velatumolide, (rel)-
PubChem CID: 53466547
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| Compound Synonyms | Velatumolide, (rel)-, CHEBI:69887, VELATUMOLIDE, CHEMBL1813461, Q27138231 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | LMDDBANVFKFESY-PCVQNBPASA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Compound Name | Velatumolide, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.8428902000000003 |
| Inchi | InChI=1S/C15H20O4/c1-8-7-18-14(17)11(8)12-15(3)9(2)5-4-6-10(15)13(16)19-12/h9-10,12H,4-7H2,1-3H3/t9-,10-,12-,15+/m0/s1 |
| Smiles | C[C@H]1CCC[C@@H]2[C@@]1([C@@H](OC2=O)C3=C(COC3=O)C)C |
| Xlogp | 2.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H20O4 |
- 1. Outgoing r'ship
FOUND_INto/from Pittocaulon Velatum (Plant) Rel Props:Source_db:cmaup_ingredients