[(4R,4aR,5R,6S,8R,8aS,9aR)-4,8,9a-trihydroxy-3,5,8a-trimethyl-2-oxo-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] acetate
PubChem CID: 145954255
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| Compound Synonyms | CHEMBL4166179 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(4R,4aR,5R,6S,8R,8aS,9aR)-4,8,9a-trihydroxy-3,5,8a-trimethyl-2-oxo-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Is Pains | False |
| Molecular Formula | C17H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XNHIOJKILGMOBQ-HGVAZCOOSA-N |
| Fcsp3 | 0.7647058823529411 |
| Rotatable Bond Count | 2.0 |
| Compound Name | [(4R,4aR,5R,6S,8R,8aS,9aR)-4,8,9a-trihydroxy-3,5,8a-trimethyl-2-oxo-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.152 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 340.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7364064000000003 |
| Inchi | InChI=1S/C17H24O7/c1-7-10(23-9(3)18)5-11(19)16(4)6-17(22)13(14(20)12(7)16)8(2)15(21)24-17/h7,10-12,14,19-20,22H,5-6H2,1-4H3/t7-,10-,11+,12-,14+,16+,17+/m0/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]([C@@]2([C@@H]1[C@H](C3=C(C(=O)O[C@@]3(C2)O)C)O)C)O)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients