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Systematic Name, Synonym, Trade Name, Registry Number, SMILES, InChI or CSID

Systematic names 1,2-dihydroxybenzene
Synonyms AIBN
Trade names Aspirin
Registry numbers 7732-18-5
SMILES O=C(OCC)C
InChl InChI=1/CH4/h1H4
Search Hits Limit:
Single/Multi-component
Isotopically Labeled
Additional Filters

Found 14 results

Search term: C52H76O12 (Found by molecular formula)
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
8709114

Double-bond stereo

12 of 12 defined stereocentres - 12/12 defined
InChI=1/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1
C52H76O12893.15268800
30791962

Double-bond stereo

12 of 12 defined stereocentres - 12/12 defined
InChI=1/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+/t39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-/m0/s1
C52H76O12893.15265500
4947092

Double-bond stereo

0 of 12 defined stereocentres - 0/12 defined
InChI=1/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
C52H76O12893.15262200
8186525

18 of 18 defined stereocentres - 18/18 defined
InChI=1/C52H76O12/c1-12-50(46-32(3)27-40(59-46)43-31(2)26-33(4)52(62-43)30-58-48(63-52)38-18-20-39(54-9)21-19-38)23-22-42(60-50)49(8)24-25-51(64-49)28-41(57-29-37-16-14-13-15-17-37)34(5)45(61-51)35(6)44(55-10)36(7)47(53)56-11/h13-21,31-36,40-46,48H,12,22-30H2,1-11H3/t31-,32-,33+,34+,35-,36-,40-,41-,42+,43-,44+,45-,46+,48+,49+,50-,51+,52+/m0/s1
C52H76O12893.15262100
8277739

17 of 18 defined stereocentres - 17/18 defined
InChI=1/C52H76O12/c1-12-50(46-32(4)26-40(59-46)43-31(3)25-33(5)52(62-43)29-58-48(63-52)38-17-19-39(55-10)20-18-38)22-21-42(60-50)49(9)23-24-51(64-49)27-41(57-28-37-15-13-30(2)14-16-37)34(6)45(61-51)35(7)44(56-11)36(8)47(53)54/h13-20,31-36,40-46,48H,12,21-29H2,1-11H3,(H,53,54)/t31-,32-,33+,34+,35-,36-,40+,41-,42+,43-,44+,45-,46+,48?,49-,50-,51+,52+/m0/s1
C52H76O12893.15262100
8853530

17 of 17 defined stereocentres - 17/17 defined
InChI=1/C52H76O12/c1-12-50(46-33(3)28-40(59-46)43-32(2)27-34(4)52(57-11,63-43)31-58-30-38-19-15-13-16-20-38)24-23-42(61-50)49(8)25-26-51(64-49)29-41(60-48(54)39-21-17-14-18-22-39)35(5)45(62-51)36(6)44(55-9)37(7)47(53)56-10/h13-22,32-37,40-46H,12,23-31H2,1-11H3/t32-,33-,34+,35+,36-,37-,40+,41-,42+,43-,44+,45-,46+,49-,50-,51+,52-/m0/s1
C52H76O12893.15262100
9518451

Double-bond stereo

10 of 12 defined stereocentres - 10/12 defined
InChI=1/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37?,38?,41-,42-,43-,44-,45-,46+,47+,48-,49-,50-/m1/s1
C52H76O12893.15262100
9940924

18 of 18 defined stereocentres - 18/18 defined
InChI=1/C52H76O12/c1-12-50(46-32(3)27-40(59-46)43-31(2)26-33(4)52(62-43)30-58-48(63-52)38-18-20-39(54-9)21-19-38)23-22-42(60-50)49(8)24-25-51(64-49)28-41(57-29-37-16-14-13-15-17-37)34(5)45(61-51)35(6)44(55-10)36(7)47(53)56-11/h13-21,31-36,40-46,48H,12,22-30H2,1-11H3/t31-,32-,33+,34+,35-,36-,40-,41-,42+,43-,44+,45-,46+,48-,49+,50-,51+,52+/m0/s1
C52H76O12893.15262100
16736324

Double-bond stereo

10 of 12 defined stereocentres - 10/12 defined
InChI=1/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29-,32-30-,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+/t39-,40-,41?,42?,43-,44-,45+,46+,47+,48+,49+,50+/m0/s1
C52H76O12893.15262200
17315231

Double-bond stereo

8 of 12 defined stereocentres - 8/12 defined
InChI=1/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42-,43-,44-,45?,46?,47?,48?,49-,50-/m1/s1
C52H76O12893.15262200
59699959

Double-bond stereo

12 of 12 defined stereocentres - 12/12 defined
InChI=1/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+/t39-,40-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50-/m0/s1
C52H76O12893.15262200
115267543

Double-bond stereo

12 of 12 defined stereocentres - 12/12 defined
InChI=1/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+/t39-,40-,41+,42+,43-,44-,45+,46+,47-,48-,49+,50+/m0/s1
C52H76O12893.15261100
24607933

Double-bond stereo

10 of 12 defined stereocentres - 10/12 defined
InChI=1/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+/t39-,40-,41+,42+,43-,44-,45+,46+,47-,48-,49?,50?/m1/s1
C52H76O12893.15261100
58837186

Double-bond stereo

10 of 12 defined stereocentres - 10/12 defined
InChI=1/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42+,43-,44+,45+,46-,47-,48+,49?,50?/m1/s1
C52H76O12893.15261100

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