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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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Isotopically Labeled
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Found 5 results

Search term: C44H58O6 (Found by molecular formula)
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
56697

7 of 7 defined stereocentres - 7/7 defined
InChI=1/C24H34O4.C20H24O2/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26;1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h13-14,18-20H,6-12H2,1-5H3;1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t14-,18+,19-,20-,22+,23-,24-;16-,17-,18+,19+,20+/m01/s1
C44H58O6682.9277199999983300
8922443

Double-bond stereo
InChI=1/C44H58O6/c1-5-9-11-13-15-17-31-49-41-33-40(30-24-36-21-27-38(28-22-36)44(46)48-8-4)42(50-32-18-16-14-12-10-6-2)34-39(41)29-23-35-19-25-37(26-20-35)43(45)47-7-3/h19-30,33-34H,5-18,31-32H2,1-4H3/b29-23+,30-24+
C44H58O6682.92773200
29417225

Double-bond stereo

1 of 3 defined stereocentres - 1/3 defined
InChI=1/C44H58O6/c1-28(2)15-11-17-30(5)19-13-20-32(7)22-26-43-36(45)27-33(8)41(47)44(43,48)50-39-35-23-25-42(10,49-40(35)38(46)34(9)37(39)43)24-14-21-31(6)18-12-16-29(3)4/h15-16,19,21-23,25,27,46,48H,11-14,17-18,20,24,26H2,1-10H3/b30-19+,31-21+,32-22+/t42-,43?,44?/m1/s1
C44H58O6682.92773300
21782189

Double-bond stereo

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C15H18O2.C15H20O2.C14H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13;1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13;1-10-4-3-5-11(2)8-13-12(7-6-10)9-14(15)16-13/h11-14H,1-7H2;7,9,11,13H,2,4-6,8H2,1,3H3;4,8,12-13H,3,5-7,9H2,1-2H3/b;;10-4+,11-8+/t11-,12-,13-,14-;9-,11+,13+,15+;12-,13+/m000/s1
C44H58O6682.92771100
29272841

Double-bond stereo

4 of 5 defined stereocentres - 4/5 defined
InChI=1/C44H58O6/c1-30(19-15-20-32(3)23-24-39-34(5)25-37(48-35(6)45)26-41(39,8)9)17-13-14-18-31(2)21-16-22-33(4)40(47)29-44-42(10,11)27-38(49-36(7)46)28-43(44,12)50-44/h13-23,37-38H,5,25-29H2,1-4,6-12H3/b14-13+,19-15+,21-16+,30-17+,31-18+,32-20+,33-22+/t24?,37-,38+,43-,44+/m1/s1
C44H58O6682.92771100

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