Sericealactone, (rel)-
PubChem CID: 70698156
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| Compound Synonyms | sericealactone, (rel)-, CHEBI:69079, Q27137419 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl 2-[(5R,6S,7aS)-6-ethenyl-7a-hydroxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C16H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IRKKTJKCMNMSKP-XZJROXQQSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Sericealactone, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.131 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 292.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 292.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5161521999999996 |
| Inchi | InChI=1S/C16H20O5/c1-6-15(4)8-16(19)12(10(3)14(18)21-16)7-11(15)9(2)13(17)20-5/h6,11,19H,1-2,7-8H2,3-5H3/t11-,15+,16-/m0/s1 |
| Smiles | CC1=C2C[C@H]([C@](C[C@@]2(OC1=O)O)(C)C=C)C(=C)C(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neolitsea Daibuensis (Plant) Rel Props:Source_db:cmaup_ingredients