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Scortechinone U

PubChem CID: 44559274

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Compound Synonyms SCORTECHINONE U, (2R)-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-1,1,2-trimethyl-4-(3-methylbut-2-enyl)-2H-furo(2,3-c)xanthen-6-one, (2R)-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-1,1,2-trimethyl-4-(3-methylbut-2-enyl)-2H-furo[2,3-c]xanthen-6-one, CHEMBL486992, 863024-46-8
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 768.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (2R)-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-1,1,2-trimethyl-4-(3-methylbut-2-enyl)-2H-furo[2,3-c]xanthen-6-one
Prediction Hob 1.0
Xlogp 5.7
Molecular Formula C26H30O6
Prediction Swissadme 0.0
Inchi Key UZFQFSWIIKYKFR-CYBMUJFWSA-N
Fcsp3 0.4230769230769231
Logs -3.43
Rotatable Bond Count 3.0
Logd 3.098
Compound Name Scortechinone U
Prediction Hob Swissadme 0.0
Exact Mass 438.204
Formal Charge 0.0
Monoisotopic Mass 438.204
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 438.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -6.647274000000001
Inchi InChI=1S/C26H30O6/c1-12(2)8-9-15-20(28)18-21(29)16-10-14(27)11-17(26(6,7)30)22(16)32-24(18)19-23(15)31-13(3)25(19,4)5/h8,10-11,13,27-28,30H,9H2,1-7H3/t13-/m1/s1
Smiles C[C@@H]1C(C2=C(O1)C(=C(C3=C2OC4=C(C3=O)C=C(C=C4C(C)(C)O)O)O)CC=C(C)C)(C)C
Nring 4.0
Defined Bond Stereocenter Count 0.0