(4R)-5-hydroxy-4,8,8-trimethyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione
PubChem CID: 91617751
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-5-hydroxy-4,8,8-trimethyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSJKAGRXDVEZQO-SSDOTTSWSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.462 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.06 |
| Compound Name | (4R)-5-hydroxy-4,8,8-trimethyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0758855999999994 |
| Inchi | InChI=1S/C15H16O5/c1-7-11-9(6-10(16)19-7)8-4-5-15(2,3)20-14(8)13(18)12(11)17/h6-7,17H,4-5H2,1-3H3/t7-/m1/s1 |
| Smiles | C[C@@H]1C2=C(C(=O)C3=C(C2=CC(=O)O1)CCC(O3)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lactuca Serriola (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Myrica Nagi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Selaginella Doederleinii (Plant) Rel Props:Source_db:cmaup_ingredients