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(1S,2R,7R,9R,10R,11S,12R)-3,10,11-trihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one

PubChem CID: 6325746

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Topological Polar Surface Area 120.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 588.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (1S,2R,7R,9R,10R,11S,12R)-3,10,11-trihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
Prediction Hob 1.0
Xlogp -1.7
Molecular Formula C15H20O7
Prediction Swissadme 0.0
Inchi Key UKOTXHQERFPCBU-CBQHGRCVSA-N
Fcsp3 0.8
Logs -3.311
Rotatable Bond Count 1.0
Logd -0.758
Compound Name (1S,2R,7R,9R,10R,11S,12R)-3,10,11-trihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
Prediction Hob Swissadme 0.0
Exact Mass 312.121
Formal Charge 0.0
Monoisotopic Mass 312.121
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 312.31
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -0.6456716000000002
Inchi InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11?,12-,13-,14-,15-/m1/s1
Smiles CC1=C[C@@H]2[C@](C(C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)O)C)CO
Nring 4.0
Defined Bond Stereocenter Count 0.0

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