dimethyl 2-(2-methoxyethyl)-2-[7-(phenylmethyl)(C\{60}-I\{h})[5,6]fulleren-1-yl]propanedioate

Systemtic Name: dimethyl 2-(2-methoxyethyl)-2-[7-(phenylmethyl)(C\{60}-I\{h})[5,6]fulleren-1-yl]propanedioate Openeye Name: dimethyl 2-(4-benzyl[60]fulleren-1-yl)-2-(2-methoxyethyl)propanedioate CAS Name: 2-(2-methoxyethyl)-2-[7-(phenylmethyl)-1-(C\{60}-I\{h})[5,6]fullerenyl]propanedioic acid dimethyl ester IUPAC Name: dimethyl 2-(7-benzyl(C\{60}-I\{h})[5,6]fulleren-1-yl)-2-(2-methoxyethyl)propanedioate Traditional Name: 2-(4-benzylbuckminsterfulleren-1-yl)-2-(2-methoxyethyl)malonic acid dimethyl ester Formula: C75H20O5 MolecularWeight: 1000.9583

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COCCC(C(=O)OC)(C(=O)OC)C12C3=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)CC1=CC=CC=C1

Isomeric SMILES

COCCC(C(=O)OC)(C(=O)OC)C12C3=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)CC1=CC=CC=C1

InChI

InChI=1S/C75H20O5/c1-78-10-9-74(71(76)79-2,72(77)80-3)75-66-58-49-42-29-22-16-15-17-13-14-18(16)27(29)33-31-20(14)23-19(13)30-32-26(17)28-21(15)24-25(22)36-43-35(24)44-41(28)48-46(32)50-37(30)39-34(23)40-38(31)51(47(33)49)62(66)64-53(40)52(39)63-61(50)65-57(48)54(44)59-56(43)60(55(58)45(36)42)69(75)67(59)73(65,68(63)70(64)75)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3