(E)-3-[(7S)-5-chloranyl-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-bis(oxidanylidene)isochromen-3-yl]prop-2-enoic acid

Systemtic Name: (E)-3-[(7S)-5-chloranyl-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-bis(oxidanylidene)isochromen-3-yl]prop-2-enoic acid Openeye Name: (E)-3-[(7S)-5-chloro-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-dioxo-isochromen-3-yl]prop-2-enoic acid CAS Name: (E)-3-[(7S)-5-chloro-7-[(2S,4S)-2,4-dimethyl-1-oxohexoxy]-7-methyl-6,8-dioxo-2-benzopyran-3-yl]-2-propenoic acid IUPAC Name: (E)-3-[(7S)-5-chloro-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid Traditional Name: (E)-3-[(7S)-5-chloro-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-6,8-diketo-7-methyl-isochromen-3-yl]acrylic acid Formula: C21H23ClO7 MolecularWeight: 422.85612

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CC(C)C(=O)OC1(C(=O)C2=COC(=CC2=C(C1=O)Cl)C=CC(=O)O)C

Isomeric SMILES

CC[C@H](C)C[C@H](C)C(=O)O[C@]1(C(=O)C2=COC(=CC2=C(C1=O)Cl)/C=C/C(=O)O)C

InChI

InChI=1S/C21H23ClO7/c1-5-11(2)8-12(3)20(27)29-21(4)18(25)15-10-28-13(6-7-16(23)24)9-14(15)17(22)19(21)26/h6-7,9-12H,5,8H2,1-4H3,(H,23,24)/b7-6+/t11-,12-,21-/m0/s1