4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;chloro(trimethyl)silane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

C173H234BrCl7O41Si5 — CID 157251097

IUPAC4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;chloro(trimethyl)silane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
SMILESCCOc1ccc(Cc2cc(Br)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(O)O[C@H](CC)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]34OC[C@]([C@@H](C)O)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1.CC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1C.C[Si](C)(C)Cl.O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H43ClO5.C29H45ClO5Si2.C23H27ClO7.C23H29ClO6.C22H27ClO7.C15H14BrClO.C14H30O4Si2.C6H10O6.C3H9ClSi/c1-5-35-27(3)36(42-25-29-13-9-7-10-14-29)37(43-26-30-15-11-8-12-16-30)38(40-4,44-35)32-19-22-34(39)31(24-32)23-28-17-20-33(21-18-28)41-6-2;1-10-26-20(3)27(34-36(4,5)6)28(35-37(7,8)9)29(31,33-26)23-14-17-25(30)22(19-23)18-21-12-15-24(16-13-21)32-11-2;1-3-29-17-7-4-14(5-8-17)10-15-11-16(6-9-18(15)24)23-21(28)19(26)20(27)22(31-23,12-30-23)13(2)25;1-4-19-20(25)21(26)22(27)23(28-3,30-19)16-8-11-18(24)15(13-16)12-14-6-9-17(10-7-14)29-5-2;1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22;1-2-18-14-6-3-11(4-7-14)9-12-10-13(16)5-8-15(12)17;1-9-11-10(2)12(17-19(3,4)5)13(14(15)16-11)18-20(6,7)8;7-1-2-3(8)4(9)5(10)6(11)12-2;1-5(2,3)4/h7-22,24,27,35-37H,5-6,23,25-26H2,1-4H3;12-17,19-20,26-28,31H,10-11,18H2,1-9H3;4-9,11,13,19-21,25-28H,3,10,12H2,1-2H3;6-11,13,19-22,25-27H,4-5,12H2,1-3H3;4-9,11,18-21,24-27H,3,10,12H2,1-2H3;3-8,10H,2,9H2,1H3;10-13H,9H2,1-8H3;2-5,7-10H,1H2;1-3H3/t27-,35-,36+,37-,38+;20-,26-,27+,28-,29+;13-,19+,20+,21-,22-,23+;19-,20-,21+,22-,23+;18-,19-,20+,21-,22+;;10-,11-,12+,13-;2-,3-,4+,5-;/m11111.11./s1
InChIKeyAWIXGWCWTYVSRA-CRUNPPKFSA-N
MW3438.24 g/mol
LogP30.01
Rot. Bonds53

About 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;chloro(trimethyl)silane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;chloro(trimethyl)silane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one (PubChem CID 157251097) has the molecular formula C173H234BrCl7O41Si5 and a molecular weight of 3438.24 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;chloro(trimethyl)silane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one.

Molecular Properties

Compound Name4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;chloro(trimethyl)silane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
PubChem CID157251097
Molecular FormulaC173H234BrCl7O41Si5
Molecular Weight3438.24 g/mol
Exact Mass3431.21
IUPAC Name4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;chloro(trimethyl)silane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
SMILESCCOc1ccc(Cc2cc(Br)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(O)O[C@H](CC)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]34OC[C@]([C@@H](C)O)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1.CC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1C.C[Si](C)(C)Cl.O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H43ClO5.C29H45ClO5Si2.C23H27ClO7.C23H29ClO6.C22H27ClO7.C15H14BrClO.C14H30O4Si2.C6H10O6.C3H9ClSi/c1-5-35-27(3)36(42-25-29-13-9-7-10-14-29)37(43-26-30-15-11-8-12-16-30)38(40-4,44-35)32-19-22-34(39)31(24-32)23-28-17-20-33(21-18-28)41-6-2;1-10-26-20(3)27(34-36(4,5)6)28(35-37(7,8)9)29(31,33-26)23-14-17-25(30)22(19-23)18-21-12-15-24(16-13-21)32-11-2;1-3-29-17-7-4-14(5-8-17)10-15-11-16(6-9-18(15)24)23-21(28)19(26)20(27)22(31-23,12-30-23)13(2)25;1-4-19-20(25)21(26)22(27)23(28-3,30-19)16-8-11-18(24)15(13-16)12-14-6-9-17(10-7-14)29-5-2;1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22;1-2-18-14-6-3-11(4-7-14)9-12-10-13(16)5-8-15(12)17;1-9-11-10(2)12(17-19(3,4)5)13(14(15)16-11)18-20(6,7)8;7-1-2-3(8)4(9)5(10)6(11)12-2;1-5(2,3)4/h7-22,24,27,35-37H,5-6,23,25-26H2,1-4H3;12-17,19-20,26-28,31H,10-11,18H2,1-9H3;4-9,11,13,19-21,25-28H,3,10,12H2,1-2H3;6-11,13,19-22,25-27H,4-5,12H2,1-3H3;4-9,11,18-21,24-27H,3,10,12H2,1-2H3;3-8,10H,2,9H2,1H3;10-13H,9H2,1-8H3;2-5,7-10H,1H2;1-3H3/t27-,35-,36+,37-,38+;20-,26-,27+,28-,29+;13-,19+,20+,21-,22-,23+;19-,20-,21+,22-,23+;18-,19-,20+,21-,22+;;10-,11-,12+,13-;2-,3-,4+,5-;/m11111.11./s1
InChIKeyAWIXGWCWTYVSRA-CRUNPPKFSA-N
XLogP30.01
TPSA570.11 Ų
H-Bond Donors16
H-Bond Acceptors41
Rotatable Bonds53
Heavy Atoms227
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003438.24
LogP ≤ 530.01
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1041

Analyze 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;chloro(trimethyl)silane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;chloro(trimethyl)silane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one?
The IUPAC name of 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;chloro(trimethyl)silane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one (CID 157251097) is 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;chloro(trimethyl)silane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one.
What is the SMILES notation for 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;chloro(trimethyl)silane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one?
The canonical SMILES for 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;chloro(trimethyl)silane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one is CCOc1ccc(Cc2cc(Br)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(O)O[C@H](CC)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]34OC[C@]([C@@H](C)O)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1.CC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1C.C[Si](C)(C)Cl.O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;chloro(trimethyl)silane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one?
The InChIKey is AWIXGWCWTYVSRA-CRUNPPKFSA-N. The full InChI is InChI=1S/C38H43ClO5.C29H45ClO5Si2.C23H27ClO7.C23H29ClO6.C22H27ClO7.C15H14BrClO.C14H30O4Si2.C6H10O6.C3H9ClSi/c1-5-35-27(3)36(42-25-29-13-9-7-10-14-29)37(43-26-30-15-11-8-12-16-30)38(40-4,44-35)32-19-22-34(39)31(24-32)23-28-17-20-33(21-18-28)41-6-2;1-10-26-20(3)27(34-36(4,5)6)28(35-37(7,8)9)29(31,33-26)23-14-17-25(30)22(19-23)18-21-12-15-24(16-13-21)32-11-2;1-3-29-17-7-4-14(5-8-17)10-15-11-16(6-9-18(15)24)23-21(28)19(26)20(27)22(31-23,12-30-23)13(2)25;1-4-19-20(25)21(26)22(27)23(28-3,30-19)16-8-11-18(24)15(13-16)12-14-6-9-17(10-7-14)29-5-2;1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22;1-2-18-14-6-3-11(4-7-14)9-12-10-13(16)5-8-15(12)17;1-9-11-10(2)12(17-19(3,4)5)13(14(15)16-11)18-20(6,7)8;7-1-2-3(8)4(9)5(10)6(11)12-2;1-5(2,3)4/h7-22,24,27,35-37H,5-6,23,25-26H2,1-4H3;12-17,19-20,26-28,31H,10-11,18H2,1-9H3;4-9,11,13,19-21,25-28H,3,10,12H2,1-2H3;6-11,13,19-22,25-27H,4-5,12H2,1-3H3;4-9,11,18-21,24-27H,3,10,12H2,1-2H3;3-8,10H,2,9H2,1H3;10-13H,9H2,1-8H3;2-5,7-10H,1H2;1-3H3/t27-,35-,36+,37-,38+;20-,26-,27+,28-,29+;13-,19+,20+,21-,22-,23+;19-,20-,21+,22-,23+;18-,19-,20+,21-,22+;;10-,11-,12+,13-;2-,3-,4+,5-;/m11111.11./s1.
What are the key properties of 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;chloro(trimethyl)silane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one?
4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;chloro(trimethyl)silane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one has a molecular weight of 3438.24 g/mol, XLogP of 30.01, 53 rotatable bonds, 16 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;chloro(trimethyl)silane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one is sourced from PubChem (CID 157251097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).