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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 4 results

Search term: IFLLFJMUKCVLRY (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
9832965

31 of 31 defined stereocentres - 31/31 defined
InChI=1/C62H102N2O27/c1-25(18-28(70)19-59(4,5)81)30-11-12-31-29-10-13-38-60(6,7)39(15-17-62(38,9)32(29)14-16-61(30,31)8)89-58-52(46(75)37(24-83-58)88-54-40(63-26(2)68)47(76)42(71)33(20-65)84-54)90-55-41(64-27(3)69)48(77)45(74)36(87-55)23-82-57-53(50(79)44(73)35(22-67)86-57)91-56-51(80)49(78)43(72)34(21-66)85-56/h25,30-31,33-58,65-67,71-81H,10-24H2,1-9H3,(H,63,68)(H,64,69)/t25-,30-,31+,33-,34-,35-,36-,37-,38+,39+,40-,41-,42+,43-,44-,45-,46+,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57-,58+,61-,62-/m1/s1
C62H102N2O271307.47056600
29213385

17 of 31 defined stereocentres - 17/31 defined
InChI=1/C62H102N2O27/c1-25(18-28(70)19-59(4,5)81)30-11-12-31-29-10-13-38-60(6,7)39(15-17-62(38,9)32(29)14-16-61(30,31)8)89-58-52(46(75)37(24-83-58)88-54-40(63-26(2)68)47(76)42(71)33(20-65)84-54)90-55-41(64-27(3)69)48(77)45(74)36(87-55)23-82-57-53(50(79)44(73)35(22-67)86-57)91-56-51(80)49(78)43(72)34(21-66)85-56/h25,30-31,33-58,65-67,71-81H,10-24H2,1-9H3,(H,63,68)(H,64,69)/t25-,30-,31+,33?,34?,35?,36?,37-,38+,39+,40?,41?,42+,43-,44-,45-,46?,47?,48?,49?,50?,51?,52?,53?,54+,55+,56+,57-,58+,61-,62-/m1/s1
C62H102N2O271307.47052200
21431297

22 of 31 defined stereocentres - 22/31 defined
InChI=1/C62H102N2O27/c1-25(18-28(70)19-59(4,5)81)30-11-12-31-29-10-13-38-60(6,7)39(15-17-62(38,9)32(29)14-16-61(30,31)8)89-58-52(46(75)37(24-83-58)88-54-40(63-26(2)68)47(76)42(71)33(20-65)84-54)90-55-41(64-27(3)69)48(77)45(74)36(87-55)23-82-57-53(50(79)44(73)35(22-67)86-57)91-56-51(80)49(78)43(72)34(21-66)85-56/h25,30-31,33-58,65-67,71-81H,10-24H2,1-9H3,(H,63,68)(H,64,69)/t25-,30-,31+,33?,34?,35?,36?,37-,38+,39+,40-,41-,42+,43-,44-,45-,46?,47?,48?,49?,50?,51-,52-,53-,54+,55+,56+,57-,58+,61-,62-/m1/s1
C62H102N2O271307.47051100
28282870

24 of 31 defined stereocentres - 24/31 defined
InChI=1/C62H102N2O27/c1-25(18-28(70)19-59(4,5)81)30-11-12-31-29-10-13-38-60(6,7)39(15-17-62(38,9)32(29)14-16-61(30,31)8)89-58-52(46(75)37(24-83-58)88-54-40(63-26(2)68)47(76)42(71)33(20-65)84-54)90-55-41(64-27(3)69)48(77)45(74)36(87-55)23-82-57-53(50(79)44(73)35(22-67)86-57)91-56-51(80)49(78)43(72)34(21-66)85-56/h25,30-31,33-58,65-67,71-81H,10-24H2,1-9H3,(H,63,68)(H,64,69)/t25?,30-,31+,33-,34-,35-,36-,37-,38+,39+,40-,41-,42?,43?,44-,45?,46+,47-,48+,49+,50+,51-,52-,53-,54+,55?,56?,57?,58-,61-,62-/m1/s1
C62H102N2O271307.47051100

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