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7-O-Acetylsecopenicillide C

PubChem CID: 71460590

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Compound Synonyms 7-O-Acetylsecopenicillide C, 6-(2-(acetyloxymethyl)-6-hydroxy-4-methylphenoxy)-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid, 6-[2-(acetyloxymethyl)-6-hydroxy-4-methylphenoxy]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid, CHEMBL2164946
Topological Polar Surface Area 113.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 598.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 6-[2-(acetyloxymethyl)-6-hydroxy-4-methylphenoxy]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid
Prediction Hob 1.0
Xlogp 4.8
Molecular Formula C22H24O7
Prediction Swissadme 1.0
Inchi Key BSFKPIFPKWVNTR-UHFFFAOYSA-N
Fcsp3 0.2727272727272727
Logs -3.345
Rotatable Bond Count 8.0
Logd 2.738
Compound Name 7-O-Acetylsecopenicillide C
Prediction Hob Swissadme 1.0
Exact Mass 400.152
Formal Charge 0.0
Monoisotopic Mass 400.152
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 400.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -5.124854296551725
Inchi InChI=1S/C22H24O7/c1-12(2)5-6-15-7-8-18(19(20(15)25)22(26)27)29-21-16(11-28-14(4)23)9-13(3)10-17(21)24/h5,7-10,24-25H,6,11H2,1-4H3,(H,26,27)
Smiles CC1=CC(=C(C(=C1)O)OC2=C(C(=C(C=C2)CC=C(C)C)O)C(=O)O)COC(=O)C
Nring 2.0
Defined Bond Stereocenter Count 0.0