(5R,6R,7aR)-6-ethenyl-7a-hydroxy-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran-2-one
PubChem CID: 46853510
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R,6R,7aR)-6-ethenyl-7a-hydroxy-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SZSKOUUYIBMAJD-BYCMXARLSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.792 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.996 |
| Compound Name | (5R,6R,7aR)-6-ethenyl-7a-hydroxy-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran-2-one |
| Prediction Hob Swissadme | 1.0 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9926963999999994 |
| Inchi | InChI=1S/C15H20O3/c1-6-14(5)8-15(17)12(7-11(14)9(2)3)10(4)13(16)18-15/h6,11,17H,1-2,7-8H2,3-5H3/t11-,14+,15-/m1/s1 |
| Smiles | CC1=C2C[C@@H]([C@@](C[C@]2(OC1=O)O)(C)C=C)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients