4-[(7R)-5-(hydroxymethyl)-2,2-dimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-g]chromen-7-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
PubChem CID: 162983824
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(7R)-5-(hydroxymethyl)-2,2-dimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-g]chromen-7-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C26H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OPPKROFKMJACMH-INIZCTEOSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.964 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.518 |
| Compound Name | 4-[(7R)-5-(hydroxymethyl)-2,2-dimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-g]chromen-7-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.638281012903226 |
| Inchi | InChI=1S/C26H32O5/c1-15(2)5-6-19-22(28)8-7-17(25(19)29)16-11-20-21(13-27)18-9-10-26(3,4)31-24(18)12-23(20)30-14-16/h5,7-8,12,16,27-29H,6,9-11,13-14H2,1-4H3/t16-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C=C4C(=C3CO)CCC(O4)(C)C)OC2)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients