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

Systemtic Name: (9-methyl(C\{60}-I\{h})[5,6]fulleren-1-yl) ethanoate Openeye Name: (2-methyl[60]fulleren-1-yl) acetate CAS Name: acetic acid (9-methyl-1-(C\{60}-I\{h})[5,6]fullerenyl) ester IUPAC Name: (9-methyl(C\{60}-I\{h})[5,6]fulleren-1-yl) acetate Traditional Name: acetic acid (2-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=C9C9=C8C8=C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C%23=C%24C%25=C(C5=C7C%10=C%25C%11=C%23C%21=C%12C%19=C%13C%17=C9%15)C5=C%24C7=C(C1=C54)C1=C4C2(C(=C%14C3=C68)C%16=C4C%18=C%20C1=C%227)C

Isomeric SMILES

CC(=O)OC12C3=C4C5=C6C7=C8C9=C%10C%11=C%12C%13=C9C9=C8C8=C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C%23=C%24C%25=C(C5=C7C%10=C%25C%11=C%23C%21=C%12C%19=C%13C%17=C9%15)C5=C%24C7=C(C1=C54)C1=C4C2(C(=C%14C3=C68)C%16=C4C%18=C%20C1=C%227)C

InChI

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