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Praeruptorin D

PubChem CID: 25717254

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Compound Synonyms Praeruptorin B, 73069-28-0, Praeruptorin D, (9S,10S)-8,8-Dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromene-9,10-diyl (2Z,2'Z)-bis(2-methylbut-2-enoate), 4970-26-7, [(9S,10S)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate, 73069-26-8, HY-N0082, s9392, AKOS037515272, CCG-268959, CCG-268960, CS-0007122, E80827
Topological Polar Surface Area 88.1
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 835.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name [(9S,10S)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate
Prediction Hob 1.0
Xlogp 4.3
Molecular Formula C24H26O7
Prediction Swissadme 1.0
Inchi Key PNTWXEIQXBRCPS-UWOGZXHISA-N
Fcsp3 0.375
Logs -3.712
Rotatable Bond Count 6.0
Logd 3.554
Compound Name Praeruptorin D
Prediction Hob Swissadme 1.0
Exact Mass 426.168
Formal Charge 0.0
Monoisotopic Mass 426.168
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 426.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 2.0
Esol -3.996292677419356
Inchi InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21-/m0/s1
Smiles C/C=C(/C)\C(=O)O[C@@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C\C)/C
Nring 3.0
Defined Bond Stereocenter Count 2.0

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