2-(3-hydroxy-3-methylbutyl)-4-[(7R)-5-methoxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-g]chromen-7-yl]benzene-1,3-diol
PubChem CID: 127043261
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| Compound Synonyms | CHEMBL3809084 |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-(3-hydroxy-3-methylbutyl)-4-[(7R)-5-methoxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-g]chromen-7-yl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C26H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UPICVILUSANONP-HNNXBMFYSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.522 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.394 |
| Compound Name | 2-(3-hydroxy-3-methylbutyl)-4-[(7R)-5-methoxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-g]chromen-7-yl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.347422400000001 |
| Inchi | InChI=1S/C26H34O6/c1-25(2,29)10-8-17-20(27)7-6-16(23(17)28)15-12-19-21(31-14-15)13-22-18(24(19)30-5)9-11-26(3,4)32-22/h6-7,13,15,27-29H,8-12,14H2,1-5H3/t15-/m0/s1 |
| Smiles | CC1(CCC2=C(C3=C(C=C2O1)OC[C@H](C3)C4=C(C(=C(C=C4)O)CCC(C)(C)O)O)OC)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