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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
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Single/Multi-component
Isotopically Labeled
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Found 41 results

Search term: C21H28O12 (Found by molecular formula)
123
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
8088319

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C21H24O10.2H2O/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10;;/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2;2*1H2/t16-,18-,19+,20-,21-;;/m1../s1
C21H28O12472.4398474200
4885195

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C21H28O12/c22-8-12-16(26)19(29)21(10-23,32-12)33-20-18(28)17(27)15(25)13(31-20)9-30-14(24)7-6-11-4-2-1-3-5-11/h1-7,12-13,15-20,22-23,25-29H,8-10H2/b7-6+/t12-,13-,15-,16-,17+,18-,19+,20-,21+/m1/s1
C21H28O12472.4398141200
25071005

0 of 5 defined stereocentres - 0/5 defined
InChI=1/C21H24O10.2H2O/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10;;/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2;2*1H2
C21H28O12472.4398131200
2342360
InChI=1/C21H28O12/c1-5-9-26-17(22)30-13-21(14-31-18(23)27-10-6-2,15-32-19(24)28-11-7-3)16-33-20(25)29-12-8-4/h5-8H,1-4,9-16H2
C21H28O12472.439827900
22913943

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C21H28O12/c22-8-12-15(26)16(27)17(28)20(30-12)33-21(10-24)19(29)18(13(9-23)32-21)31-14(25)7-6-11-4-2-1-3-5-11/h1-7,12-13,15-20,22-24,26-29H,8-10H2/b7-6+/t12-,13-,15-,16+,17-,18-,19+,20-,21+/m1/s1
C21H28O12472.43987400
30776758

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C21H28O12/c22-8-12-16(26)19(29)21(10-23,32-12)33-20-18(28)17(27)15(25)13(31-20)9-30-14(24)7-6-11-4-2-1-3-5-11/h1-7,12-13,15-20,22-23,25-29H,8-10H2/b7-6+/t12-,13+,15+,16-,17-,18+,19+,20+,21+/m0/s1
C21H28O12472.43984400
71044108

12 of 12 defined stereocentres - 12/12 defined
InChI=1/C21H28O12/c1-7-3-9-20(5-22,15(27)10(7)23)19(2)4-8(16(32-9)21(19)6-30-21)31-18-13(26)11(24)12(25)14(33-18)17(28)29/h3,8-9,11-16,18,22,24-27H,4-6H2,1-2H3,(H,28,29)/t8-,9-,11+,12+,13-,14+,15-,16-,18-,19-,20-,21+/m1/s1
C21H28O12472.43984800
77499834

9 of 12 defined stereocentres - 9/12 defined
InChI=1/C21H28O12/c1-7-3-9-20(15(27)10(7)23,19(2)4-8(22)16(32-9)21(19)6-31-21)5-30-18-13(26)11(24)12(25)14(33-18)17(28)29/h3,8-9,11-16,18,22,24-27H,4-6H2,1-2H3,(H,28,29)/t8-,9-,11?,12-,13?,14?,15-,16-,18-,19-,20-,21+/m1/s1
C21H28O12472.43983200
77499837

9 of 12 defined stereocentres - 9/12 defined
InChI=1/C21H28O12/c1-7-3-9-20(5-22,15(27)10(7)23)19(2)4-8(16(32-9)21(19)6-30-21)31-18-13(26)11(24)12(25)14(33-18)17(28)29/h3,8-9,11-16,18,22,24-27H,4-6H2,1-2H3,(H,28,29)/t8-,9-,11?,12-,13+,14?,15-,16-,18?,19-,20-,21+/m1/s1
C21H28O12472.43983200
81367963

12 of 12 defined stereocentres - 12/12 defined
InChI=1/C21H28O12/c1-7-3-9-20(15(27)10(7)23,19(2)4-8(22)16(32-9)21(19)6-31-21)5-30-18-13(26)11(24)12(25)14(33-18)17(28)29/h3,8-9,11-16,18,22,24-27H,4-6H2,1-2H3,(H,28,29)/t8-,9-,11+,12+,13-,14+,15-,16-,18-,19-,20-,21+/m1/s1
C21H28O12472.43983200
82965980

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C21H28O12/c22-8-12-16(26)19(29)21(10-23,32-12)33-20-18(28)17(27)15(25)13(31-20)9-30-14(24)7-6-11-4-2-1-3-5-11/h1-7,12-13,15-20,22-23,25-29H,8-10H2/b7-6+/t12-,13-,15-,16-,17+,18-,19+,20-,21-/m0/s1
C21H28O12472.43983200
84487445

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C21H28O12/c22-8-12-15(25)17(27)18(28)20(31-12)33-21(10-23)19(29)16(26)13(32-21)9-30-14(24)7-6-11-4-2-1-3-5-11/h1-7,12-13,15-20,22-23,25-29H,8-10H2/b7-6+/t12-,13-,15-,16-,17+,18-,19+,20-,21+/m1/s1
C21H28O12472.43983100
9342451

8 of 8 defined stereocentres - 8/8 defined
InChI=1/C21H28O12/c1-9(22)27-8-16-17(28-10(2)23)18(29-11(3)24)19(30-12(4)25)21(33-16)32-15-6-13-5-14(7-15)31-20(13)26/h13-19,21H,5-8H2,1-4H3/t13-,14+,15-,16-,17-,18+,19-,21-/m1/s1
C21H28O12472.43983200
21333084

2 of 5 defined stereocentres - 2/5 defined
InChI=1/C21H24O10.2H2O/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10;;/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2;2*1H2/t16?,18-,19?,20?,21-;;/m1../s1
C21H28O12472.43983200
21474955

0 of 5 defined stereocentres - 0/5 defined
InChI=1/C21H22O9.3H2O/c22-6-9-7-29-8-11(19(26)21(28)17(9)24)15-12(23)5-14-16(20(15)27)18(25)10-3-1-2-4-13(10)30-14;;;/h1-5,9,11,17,19,21-24,26-28H,6-8H2;3*1H2
C21H28O12472.43983100
8680017

10 of 10 defined stereocentres - 10/10 defined
InChI=1/C21H28O12/c22-8-12-14(24)16(26)18(28)20(32-12)30-7-1-2-10-3-5-11(6-4-10)31-21-19(29)17(27)15(25)13(9-23)33-21/h3-6,12-29H,7-9H2/t12-,13-,14-,15-,16+,17+,18+,19+,20+,21+/m1/s1
C21H28O12472.43982100
8727777

Double-bond stereo

8 of 8 defined stereocentres - 8/8 defined
InChI=1/C21H28O12/c1-28-13-7-10(3-5-11(13)22)4-6-15(24)30-9-14-16(25)19(29-2)21(32-14)33-18-12(23)8-31-20(27)17(18)26/h3-7,12,14,16-23,25-27H,8-9H2,1-2H3/b6-4+/t12-,14+,16+,17-,18+,19-,20-,21+/m1/s1
C21H28O12472.43982100
8727778

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C21H28O12/c1-2-3-9-4-11-12(30-8-29-11)5-10(9)31-21-19(27)17(25)16(24)14(33-21)7-28-20-18(26)15(23)13(6-22)32-20/h2,4-5,13-27H,1,3,6-8H2/t13-,14+,15-,16+,17-,18+,19+,20+,21+/m0/s1
C21H28O12472.43982100
31129887

10 of 10 defined stereocentres - 10/10 defined
InChI=1/C21H28O12/c1-28-18(26)10-6-30-12-4-8(10)3-9-11(19(27)29-2)7-31-20(14(9)12)33-21-17(25)16(24)15(23)13(5-22)32-21/h6-9,12-17,20-25H,3-5H2,1-2H3/t8-,9-,12-,13-,14+,15-,16+,17-,20+,21+/m1/s1
C21H28O12472.43982200
31140463

Double-bond stereo

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C21H28O12/c1-21(2,20(27)28)33-19-18(26)17(25)16(24)13(32-19)9-31-14(22)6-5-10-7-11(29-3)15(23)12(8-10)30-4/h5-8,13,16-19,23-26H,9H2,1-4H3,(H,27,28)/b6-5+/t13-,16-,17+,18-,19+/m1/s1
C21H28O12472.43982200
123

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