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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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Found 25 results

Search term: C45H44O11 (Found by molecular formula)
12
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
4444987

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32-,38-/m0/s1
C45H44O11760.82426383700
9753367

8 of 8 defined stereocentres - 8/8 defined
InChI=1/C45H44O11/c1-28-25-35(53-40(48)31-19-11-6-12-20-31)38(52-29(2)46)44(27-51-39(47)30-17-9-5-10-18-30)36(54-41(49)32-21-13-7-14-22-32)26-34-37(45(28,44)56-43(34,3)4)55-42(50)33-23-15-8-16-24-33/h5-24,28,34-38H,25-27H2,1-4H3/t28-,34-,35+,36+,37-,38+,44-,45-/m1/s1
C45H44O11760.82436500
22913133

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32-,38-/m1/s1
C45H44O11760.82435300
58828250

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C45H44O11/c1-27-26-33(52-39(47)29-18-10-6-11-19-29)36(54-41(49)31-22-14-8-15-23-31)44(5)38(55-42(50)32-24-16-9-17-25-32)35(53-40(48)30-20-12-7-13-21-30)34-37(51-28(2)46)45(27,44)56-43(34,3)4/h6-25,27,33-38H,26H2,1-5H3/t27-,33+,34-,35-,36+,37-,38-,44+,45-/m1/s1
C45H44O11760.82435500
65056572

2 of 3 defined stereocentres - 2/3 defined
InChI=1/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32?,38-/m0/s1
C45H44O11760.82434300
140318

8 of 9 defined stereocentres - 8/9 defined
InChI=1/C45H44O11/c1-27-26-33(52-39(47)29-18-10-6-11-19-29)36(54-41(49)31-22-14-8-15-23-31)44(5)38(55-42(50)32-24-16-9-17-25-32)35(53-40(48)30-20-12-7-13-21-30)34-37(51-28(2)46)45(27,44)56-43(34,3)4/h6-25,27,33-38H,26H2,1-5H3/t27-,33+,34-,35-,36+,37-,38-,44+,45?/m1/s1
C45H44O11760.82434400
4820675

0 of 3 defined stereocentres - 0/3 defined
InChI=1/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3
C45H44O11760.82434300
8684745

8 of 8 defined stereocentres - 8/8 defined
InChI=1/C45H44O11/c46-37-29-16-13-14-26-34(37)35(27-15-25-29)52-45-40(56-44(50)33-23-11-4-12-24-33)39(55-43(49)32-21-9-3-10-22-32)38(54-42(48)31-19-7-2-8-20-31)36(53-45)28-51-41(47)30-17-5-1-6-18-30/h1-12,17-24,29,34-36,38-40,45H,13-16,25-28H2/t29-,34+,35+,36+,38+,39-,40+,45-/m0/s1
C45H44O11760.82432100
8804303

8 of 8 defined stereocentres - 8/8 defined
InChI=1/C45H44O11/c46-37-29-16-13-14-26-34(37)35(27-15-25-29)52-45-40(56-44(50)33-23-11-4-12-24-33)39(55-43(49)32-21-9-3-10-22-32)38(54-42(48)31-19-7-2-8-20-31)36(53-45)28-51-41(47)30-17-5-1-6-18-30/h1-12,17-24,29,34-36,38-40,45H,13-16,25-28H2/t29-,34+,35-,36-,38-,39+,40-,45-/m1/s1
C45H44O11760.82432100
8875660

8 of 8 defined stereocentres - 8/8 defined
InChI=1/C45H44O11/c46-37-29-16-13-14-26-34(37)35(27-15-25-29)52-45-40(56-44(50)33-23-11-4-12-24-33)39(55-43(49)32-21-9-3-10-22-32)38(54-42(48)31-19-7-2-8-20-31)36(53-45)28-51-41(47)30-17-5-1-6-18-30/h1-12,17-24,29,34-36,38-40,45H,13-16,25-28H2/t29-,34+,35+,36+,38+,39-,40+,45+/m0/s1
C45H44O11760.82432100
8899170
InChI=1/C45H44O11/c1-22-24(3)38(54-43(49)33-26(5)32(21-46)36(47)27(6)37(33)48)28(7)40(52-9)34(22)44(50)55-39-25(4)23(2)35(41(53-10)29(39)8)45(51)56-42(30-17-13-11-14-18-30)31-19-15-12-16-20-31/h11-21,42,47-48H,1-10H3
C45H44O11760.82432100
9018123

8 of 8 defined stereocentres - 8/8 defined
InChI=1/C45H44O11/c46-37-29-16-13-14-26-34(37)35(27-15-25-29)52-45-40(56-44(50)33-23-11-4-12-24-33)39(55-43(49)32-21-9-3-10-22-32)38(54-42(48)31-19-7-2-8-20-31)36(53-45)28-51-41(47)30-17-5-1-6-18-30/h1-12,17-24,29,34-36,38-40,45H,13-16,25-28H2/t29-,34+,35-,36-,38-,39+,40-,45+/m1/s1
C45H44O11760.82432100
9128005

7 of 7 defined stereocentres - 7/7 defined
InChI=1/C45H44O11/c1-27-34(54-43(46)29-14-8-5-9-15-29)24-25-39(52-27)53-38-26-37(51-28(2)41(38)55-44(47)30-16-10-6-11-17-30)33-21-20-32-35(49-3)22-23-36(50-4)40(32)42(33)56-45(48)31-18-12-7-13-19-31/h5-23,27-28,34,37-39,41H,24-26H2,1-4H3/t27-,28+,34-,37+,38+,39-,41+/m0/s1
C45H44O11760.82432100
25999761

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32+,38-/m0/s1
C45H44O11760.82432100
34219500

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C45H44O11/c1-21(2)6-9-27-32(48)13-11-28(40(27)51)41(52)37-29(26-10-7-24(46)18-33(26)49)16-23(5)17-30(37)38-34(50)20-36-39(42(38)53)43(54)44-45(56-36,15-14-22(3)4)31-12-8-25(47)19-35(31)55-44/h6-8,10-14,17-20,29-30,37,44,46-51,53H,9,15-16H2,1-5H3/t29-,30-,37-,44+,45+/m1/s1
C45H44O11760.82432200
4478090

0 of 3 defined stereocentres - 0/3 defined
InChI=1/C45H44O11/c1-21(2)6-9-29-42(54)39-35(51)20-34(50)38(44(39)55-43(29)26-11-8-24(47)19-33(26)49)30-16-22(3)17-31(37(30)25-10-7-23(46)18-32(25)48)41(53)28-12-13-36-27(40(28)52)14-15-45(4,5)56-36/h6-8,10-13,16,18-20,30-31,37,46-52H,9,14-15,17H2,1-5H3
C45H44O11760.82432200
4531997

2 of 3 defined stereocentres - 2/3 defined
InChI=1/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31?,32-,38-/m0/s1
C45H44O11760.82432200
58839235

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32+,38+/m1/s1
C45H44O11760.82431100
113609276

2 of 3 defined stereocentres - 2/3 defined
InChI=1/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32?,38+/m0/s1
C45H44O11760.82431100
129226076

14 of 14 defined stereocentres - 14/14 defined
InChI=1/C45H44O11/c1-17-6-8-24-19(3)40(50)55-36(24)29-25(17)16-26(46)43(29)14-12-42(52)13-15-45(53)21(5)41(51)56-38(45)33-31(42)32(43)37(48)44(33)11-10-22-7-9-23-18(2)39(49)54-35(23)27-20(4)34(47)30(44)28(22)27/h22-25,27,29,33,35-36,38,52-53H,1-16H2/t22-,23+,24+,25+,27+,29+,33+,35+,36+,38-,42+,43-,44-,45-/m1/s1
C45H44O11760.82431100
12

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