(7-methyl(C\{60}-I\{h})[5,6]fulleren-1-yl) ethanoate

Systemtic Name: (7-methyl(C\{60}-I\{h})[5,6]fulleren-1-yl) ethanoate Openeye Name: (4-methyl[60]fulleren-1-yl) acetate CAS Name: acetic acid (7-methyl-1-(C\{60}-I\{h})[5,6]fullerenyl) ester IUPAC Name: (7-methyl(C\{60}-I\{h})[5,6]fulleren-1-yl) acetate Traditional Name: acetic acid (4-methylbuckminsterfulleren-1-yl) ester Formula: C63H6O2 MolecularWeight: 794.72054

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC12C3=C4C5=C6C7=C8C9=C%10C%11=C%12C%13=C%14C%10=C8C8=C6C6=C%10C8=C%14C8=C%14C%10=C(C1=C64)C1(C%14=C4C(=C%138)C6=C%12C8=C%10C%12=C%13C(=C%118)C9=C8C%13=C9C%11=C%12C%12=C%10C6=C4C4=C%12C(=C%11C3=C9C5=C87)C2=C41)C

Isomeric SMILES

CC(=O)OC12C3=C4C5=C6C7=C8C9=C%10C%11=C%12C%13=C%14C%10=C8C8=C6C6=C%10C8=C%14C8=C%14C%10=C(C1=C64)C1(C%14=C4C(=C%138)C6=C%12C8=C%10C%12=C%13C(=C%118)C9=C8C%13=C9C%11=C%12C%12=C%10C6=C4C4=C%12C(=C%11C3=C9C5=C87)C2=C41)C

InChI

InChI=1S/C63H6O2/c1-3(64)65-63-57-49-40-33-20-13-7-6-8-4-5-9(7)18(20)24-22-11(5)14-10(4)21-23-17(8)19-12(6)15-16(13)27-34-26(15)35-32(19)39-37(23)41-28(21)30-25(14)31-29(22)42(38(24)40)53(57)55-44(31)43(30)54-52(41)56-48(39)45(35)50-47(34)51(46(49)36(27)33)60(63)58(50)62(56,2)59(54)61(55)63/h1-2H3