4-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol
PubChem CID: 5318056
Connections displayed (default: 10).
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C25H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEHXVJXTDHVOBI-UHFFFAOYSA-N |
| Fcsp3 | 0.44 |
| Logs | -3.027 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.07 |
| Compound Name | 4-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.092275096551725 |
| Inchi | InChI=1S/C25H30O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-10,17,26-27H,7,11-14H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C4=C(C=C3)OC(CC4)(C)C)OC2)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients