(2S)-5,3'-Dihydroxy-4'-methoxy-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone
PubChem CID: 636525
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| Compound Synonyms | (2S)-5,3'-Dihydroxy-4'-methoxy-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone, LMPK12140385, (-)-(2S)-5,3'-Dihydroxy-4'-methoxy-6'',6''-dimethylchromeno-(7,8,2'',3'')-flavanone, 5-Hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-8,8-dimethyl-2,3-dihydro-8H-pyrano[2,3-f]chromen-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-8,8-dimethyl-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one, InChI=1/C21H20O6/c1-21(2)7-6-12-18(27-21)10-15(24)19-14(23)9-17(26-20(12)19)11-4-5-16(25-3)13(22)8-11/h4-8,10,17,22,24H,9H2,1-3H3/t17-/m0/s |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IAYOSEMOKOQXBK-KRWDZBQOSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.764 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.768 |
| Compound Name | (2S)-5,3'-Dihydroxy-4'-methoxy-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7652758888888895 |
| Inchi | InChI=1S/C21H20O6/c1-21(2)7-6-12-18(27-21)10-15(24)19-14(23)9-17(26-20(12)19)11-4-5-16(25-3)13(22)8-11/h4-8,10,17,22,24H,9H2,1-3H3/t17-/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H](CC3=O)C4=CC(=C(C=C4)OC)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Transmorrisonensis (Plant) Rel Props:Source_db:cmaup_ingredients