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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
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Found 31 results

Search term: C42H58O5 (Found by molecular formula)
12
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
17461979

8 of 8 defined stereocentres - 8/8 defined
InChI=1/C42H58O5/c1-25(2)9-7-10-26(3)34-16-17-35-33-14-13-28-23-29(19-21-41(28,5)36(33)20-22-42(34,35)6)46-38(43)24-45-37-18-15-31-30-11-8-12-32(30)40(44)47-39(31)27(37)4/h13,15,18,25-26,29,33-36H,7-12,14,16-17,19-24H2,1-6H3/t26-,29+,33+,34-,35+,36+,41+,42-/m1/s1
C42H58O5642.9069201200
17462018

8 of 8 defined stereocentres - 8/8 defined
InChI=1/C42H58O5/c1-25(2)9-7-10-27(4)33-15-16-34-32-14-13-28-23-29(17-19-41(28,5)35(32)18-20-42(33,34)6)46-38(43)24-45-36-21-26(3)22-37-39(36)30-11-8-12-31(30)40(44)47-37/h13,21-22,25,27,29,32-35H,7-12,14-20,23-24H2,1-6H3/t27-,29+,32+,33-,34+,35+,41+,42-/m1/s1
C42H58O5642.9069201300
17462025

8 of 8 defined stereocentres - 8/8 defined
InChI=1/C42H58O5/c1-26(2)9-8-10-27(3)35-17-18-36-34-15-13-28-23-30(19-21-41(28,4)37(34)20-22-42(35,36)5)46-39(43)25-45-29-14-16-32-31-11-6-7-12-33(31)40(44)47-38(32)24-29/h13-14,16,24,26-27,30,34-37H,6-12,15,17-23,25H2,1-5H3/t27-,30+,34+,35-,36+,37+,41+,42-/m1/s1
C42H58O5642.906913900
3035293

0 of 8 defined stereocentres - 0/8 defined
InChI=1/C42H58O5/c1-26(2)9-8-10-27(3)35-17-18-36-34-15-13-28-23-30(19-21-41(28,4)37(34)20-22-42(35,36)5)46-39(43)25-45-29-14-16-32-31-11-6-7-12-33(31)40(44)47-38(32)24-29/h13-14,16,24,26-27,30,34-37H,6-12,15,17-23,25H2,1-5H3
C42H58O5642.90691999999810300
2915653

0 of 8 defined stereocentres - 0/8 defined
InChI=1/C42H58O5/c1-26(2)9-8-10-27(3)35-19-20-36-34-17-14-28-13-15-30(24-42(28,5)37(34)21-22-41(35,36)4)46-39(43)25-45-29-16-18-32-31-11-6-7-12-33(31)40(44)47-38(32)23-29/h14,16,18,23,26-27,30,34-37H,6-13,15,17,19-22,24-25H2,1-5H3
C42H58O5642.9069199999986300
9694993

Double-bond stereo

4 of 5 defined stereocentres - 4/5 defined
InChI=1/C42H58O5/c1-29(18-14-20-31(3)22-24-36-33(5)39(45)37(44)28-40(36,7)8)16-12-13-17-30(2)19-15-21-32(4)23-25-38-41(9,10)26-35(47-34(6)43)27-42(38,11)46/h12-24,35,37,39,44-46H,26-28H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,29-16+,30-17+,31-20+,32-21+/t25?,35-,37-,39+,42+/m0/s1
C42H58O5642.90696600
8207673

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined
InChI=1/C42H58O5/c1-29(18-14-19-31(3)22-23-37-40(8,9)27-35(46-33(5)43)28-41(37,10)45)16-12-13-17-30(2)20-15-21-32(4)36-24-38-39(6,7)25-34(44)26-42(38,11)47-36/h12-22,24,34-36,44-45H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,36+,41+,42+/m0/s1
C42H58O5642.90696600
17461439

2 of 8 defined stereocentres - 2/8 defined
InChI=1/C42H58O5/c1-26(2)8-6-9-27(3)28-12-17-36-35-15-13-29-22-31(18-21-42(29,5)37(35)19-20-41(36,4)24-28)46-39(43)25-45-30-14-16-33-32-10-7-11-34(32)40(44)47-38(33)23-30/h13-14,16,23,26-28,31,35-37H,6-12,15,17-22,24-25H2,1-5H3/t27?,28?,31?,35?,36?,37?,41-,42+/m1/s1
C42H58O5642.90696100
58164186

Double-bond stereo
InChI=1/C42H58O5/c1-33(21-15-23-35(3)25-17-27-37(5)29-30-39(43)40(7,8)46-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)31-32-42(44,45)41(9,10)47-12/h13-32,44-45H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,30-29+,32-31+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
C42H58O5642.90694500
4947063

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined
InChI=1/C42H58O5/c1-30(18-14-20-32(3)22-23-37-38(6,7)28-36(46-34(5)43)29-40(37,10)45)16-12-13-17-31(2)19-15-21-33(4)24-25-42-39(8,9)26-35(44)27-41(42,11)47-42/h12-22,24-25,35-36,44-45H,26-29H2,1-11H3/b13-12+,18-14+,19-15+,25-24+,30-16+,31-17+,32-20+,33-21+/t23?,35-,36-,40+,41+,42-/m0/s1
C42H58O5642.90694400
2930912

0 of 8 defined stereocentres - 0/8 defined
InChI=1/C42H58O5/c1-26(2)8-6-9-27(3)28-12-17-36-35-15-13-29-22-31(18-21-42(29,5)37(35)19-20-41(36,4)24-28)46-39(43)25-45-30-14-16-33-32-10-7-11-34(32)40(44)47-38(33)23-30/h13-14,16,23,26-28,31,35-37H,6-12,15,17-22,24-25H2,1-5H3
C42H58O5642.9069199999982100
3018756

0 of 8 defined stereocentres - 0/8 defined
InChI=1/C42H58O5/c1-25(2)9-7-10-27(4)33-15-16-34-32-14-13-28-23-29(17-19-41(28,5)35(32)18-20-42(33,34)6)46-38(43)24-45-36-21-26(3)22-37-39(36)30-11-8-12-31(30)40(44)47-37/h13,21-22,25,27,29,32-35H,7-12,14-20,23-24H2,1-6H3
C42H58O5642.9069199999982100
10092704

8 of 8 defined stereocentres - 8/8 defined
InChI=1/C42H58O5/c1-26(2)9-8-10-27(3)35-17-18-36-34-15-13-28-23-30(19-21-41(28,4)37(34)20-22-42(35,36)5)46-39(43)25-45-29-14-16-32-31-11-6-7-12-33(31)40(44)47-38(32)24-29/h13-14,16,24,26-27,30,34-37H,6-12,15,17-23,25H2,1-5H3/t27-,30+,34-,35+,36+,37-,41+,42-/m1/s1
C42H58O5642.90692100
10092705

8 of 8 defined stereocentres - 8/8 defined
InChI=1/C42H58O5/c1-26(2)9-8-10-27(3)35-17-18-36-34-15-13-28-23-30(19-21-41(28,4)37(34)20-22-42(35,36)5)46-39(43)25-45-29-14-16-32-31-11-6-7-12-33(31)40(44)47-38(32)24-29/h13-14,16,24,26-27,30,34-37H,6-12,15,17-23,25H2,1-5H3/t27-,30-,34+,35-,36-,37+,41-,42+/m0/s1
C42H58O5642.90692100
10092706

8 of 8 defined stereocentres - 8/8 defined
InChI=1/C42H58O5/c1-26(2)9-8-10-27(3)35-17-18-36-34-15-13-28-23-30(19-21-41(28,4)37(34)20-22-42(35,36)5)46-39(43)25-45-29-14-16-32-31-11-6-7-12-33(31)40(44)47-38(32)24-29/h13-14,16,24,26-27,30,34-37H,6-12,15,17-23,25H2,1-5H3/t27-,30+,34-,35-,36+,37-,41+,42-/m1/s1
C42H58O5642.90692100
10092707

8 of 8 defined stereocentres - 8/8 defined
InChI=1/C42H58O5/c1-26(2)9-8-10-27(3)35-17-18-36-34-15-13-28-23-30(19-21-41(28,4)37(34)20-22-42(35,36)5)46-39(43)25-45-29-14-16-32-31-11-6-7-12-33(31)40(44)47-38(32)24-29/h13-14,16,24,26-27,30,34-37H,6-12,15,17-23,25H2,1-5H3/t27-,30-,34+,35+,36-,37+,41-,42+/m0/s1
C42H58O5642.90692100
58837268

Double-bond stereo

0 of 2 defined stereocentres - 0/2 defined
InChI=1/C42H58O5/c1-3-5-7-11-19-29-37(31-21-15-9-13-17-25-35-27-23-33-39(43)41(35)45)47-38(30-20-12-8-6-4-2)32-22-16-10-14-18-26-36-28-24-34-40(44)42(36)46/h3-8,11-12,19-20,23-24,27-30,33-34,37-38,43-46H,9-10,13-18,21-22,25-26,31-32H2,1-2H3/b5-3-,6-4-,11-7+,12-8+,29-19+,30-20+
C42H58O5642.90692200
59700248

Double-bond stereo

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C42H58O5/c1-11-16-38(45)47-29-34(23-24-37-33(5)25-35(43)26-40(37,6)7)22-15-20-31(3)18-13-12-17-30(2)19-14-21-32(4)39(46)42(10)28-36(44)27-41(42,8)9/h12-15,17-22,35-36,43-44H,11,16,25-29H2,1-10H3/b13-12+,19-14+,20-15+,30-17+,31-18+,32-21+,34-22-/t35-,36+,42+/m1/s1
C42H58O5642.90692200
8502288

Double-bond stereo

3 of 4 defined stereocentres - 3/4 defined
InChI=1/C42H58O5/c1-29(18-14-19-31(3)22-23-39-41(9,10)27-36(47-34(6)43)28-42(39,11)46)16-12-13-17-30(2)20-15-21-32(4)38(45)25-37-33(5)24-35(44)26-40(37,7)8/h12-22,35-36,44,46H,24-28H2,1-11H3/b13-12+,18-14-,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,35-,36+,42-/m1/s1
C42H58O5642.90692100
12

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