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Dihydrofurospongin-2

PubChem CID: 10381863

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Compound Synonyms Dihydrofurospongin-2, CHEBI:67725, (E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one, Dihydrofurospongin 2, 35671-22-8, CHEMBL1802228, Q27136198, (S,E)-1,11-Bis(3-furyl)-4,8-dimethyl-3-undecen-6-one
Topological Polar Surface Area 43.4
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 402.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one
Nih Violation False
Prediction Hob 0.0
Xlogp 5.3
Is Pains False
Molecular Formula C21H28O3
Prediction Swissadme 0.0
Inchi Key DARLMVMUSMRSIS-HQCRTTESSA-N
Fcsp3 0.4761904761904761
Rotatable Bond Count 11.0
Compound Name Dihydrofurospongin-2
Prediction Hob Swissadme 0.0
Exact Mass 328.204
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 328.204
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 328.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 1.0
Esol -4.797735733333334
Inchi InChI=1S/C21H28O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h5,9-12,15-16,18H,3-4,6-8,13-14H2,1-2H3/b17-5+/t18-/m0/s1
Smiles C[C@@H](CCCC1=COC=C1)CC(=O)C/C(=C/CCC2=COC=C2)/C
Defined Bond Stereocenter Count 1.0