(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
PubChem CID: 7092536
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IQOIPKBZJPSWAV-ZWKOTPCHSA-N |
| Fcsp3 | 0.35 |
| Logs | -0.889 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.326 |
| Compound Name | (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.322157261538463 |
| Inchi | InChI=1S/C20H20O6/c1-20(2)8-7-12-14(26-20)9-13(22)15-16(23)17(24)18(25-19(12)15)10-3-5-11(21)6-4-10/h3-6,9,17-18,21-22,24H,7-8H2,1-2H3/t17-,18+/m0/s1 |
| Smiles | CC1(CCC2=C(O1)C=C(C3=C2O[C@@H]([C@H](C3=O)O)C4=CC=C(C=C4)O)O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all