4-bromo-1-chloro-2-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]benzene;4-[(5-bromo-2-chlorophenyl)methyl]-2-fluorophenol;tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one

C167H212Br2Cl6F6O36Si6 — CID 159545503

IUPAC4-bromo-1-chloro-2-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]benzene;4-[(5-bromo-2-chlorophenyl)methyl]-2-fluorophenol;tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one
SMILESC[Si](C)(C)OC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.Oc1ccc(Cc2cc(Br)ccc2Cl)cc1F.[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(Cc2cc(Br)ccc2Cl)cc1F.[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F.[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1F.[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(Cc2cc([C@]3(OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1F.[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(Cc2cc([C@]3(OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1F
InChIInChI=1S/C49H58ClFO7Si.C28H40ClFO7Si.C22H24ClFO7.C22H26ClFO7.C18H42O6Si4.C15H13BrClFO.C13H9BrClFO/c1-8-53-43-27-24-38(29-42(43)51)28-39-30-40(25-26-41(39)50)49(52-5)47(56-33-37-22-16-11-17-23-37)46(55-32-36-20-14-10-15-21-36)45(54-31-35-18-12-9-13-19-35)44(58-49)34-57-59(6,7)48(2,3)4;1-8-35-22-12-9-17(14-21(22)30)13-18-15-19(10-11-20(18)29)28(34-5)26(33)25(32)24(31)23(37-28)16-36-38(6,7)27(2,3)4;1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22;1-3-30-17-7-4-12(9-16(17)24)8-13-10-14(5-6-15(13)23)22(29-2)21(28)20(27)19(26)18(11-25)31-22;1-25(2,3)20-13-14-15(22-26(4,5)6)16(23-27(7,8)9)17(18(19)21-14)24-28(10,11)12;1-2-19-15-6-3-10(8-14(15)18)7-11-9-12(16)4-5-13(11)17;14-10-2-3-11(15)9(7-10)5-8-1-4-13(17)12(16)6-8/h9-27,29-30,44-47H,8,28,31-34H2,1-7H3;9-12,14-15,23-26,31-33H,8,13,16H2,1-7H3;3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3;4-7,9-10,18-21,25-28H,3,8,11H2,1-2H3;14-17H,13H2,1-12H3;3-6,8-9H,2,7H2,1H3;1-4,6-7,17H,5H2/t44-,45-,46+,47-,49+;23-,24-,25+,26-,28+;18-,19-,20+,21+,22+;18-,19-,20+,21-,22+;14-,15-,16+,17-;;/m11011../s1/i2*1D3,8D2;1D3,2D2;1D3,3D2;;1D3,2D2;
InChIKeyMETBPBKUMFBBOT-LFYWKGGGSA-N
MW3475.68 g/mol
LogP33.65
Rot. Bonds60

About 4-bromo-1-chloro-2-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]benzene;4-[(5-bromo-2-chlorophenyl)methyl]-2-fluorophenol;tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one

4-bromo-1-chloro-2-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]benzene;4-[(5-bromo-2-chlorophenyl)methyl]-2-fluorophenol;tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one (PubChem CID 159545503) has the molecular formula C167H212Br2Cl6F6O36Si6 and a molecular weight of 3475.68 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]benzene;4-[(5-bromo-2-chlorophenyl)methyl]-2-fluorophenol;tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one.

Molecular Properties

Compound Name4-bromo-1-chloro-2-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]benzene;4-[(5-bromo-2-chlorophenyl)methyl]-2-fluorophenol;tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one
PubChem CID159545503
Molecular FormulaC167H212Br2Cl6F6O36Si6
Molecular Weight3475.68 g/mol
Exact Mass3468.13
IUPAC Name4-bromo-1-chloro-2-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]benzene;4-[(5-bromo-2-chlorophenyl)methyl]-2-fluorophenol;tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one
SMILESC[Si](C)(C)OC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.Oc1ccc(Cc2cc(Br)ccc2Cl)cc1F.[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(Cc2cc(Br)ccc2Cl)cc1F.[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F.[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1F.[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(Cc2cc([C@]3(OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1F.[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(Cc2cc([C@]3(OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1F
InChIInChI=1S/C49H58ClFO7Si.C28H40ClFO7Si.C22H24ClFO7.C22H26ClFO7.C18H42O6Si4.C15H13BrClFO.C13H9BrClFO/c1-8-53-43-27-24-38(29-42(43)51)28-39-30-40(25-26-41(39)50)49(52-5)47(56-33-37-22-16-11-17-23-37)46(55-32-36-20-14-10-15-21-36)45(54-31-35-18-12-9-13-19-35)44(58-49)34-57-59(6,7)48(2,3)4;1-8-35-22-12-9-17(14-21(22)30)13-18-15-19(10-11-20(18)29)28(34-5)26(33)25(32)24(31)23(37-28)16-36-38(6,7)27(2,3)4;1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22;1-3-30-17-7-4-12(9-16(17)24)8-13-10-14(5-6-15(13)23)22(29-2)21(28)20(27)19(26)18(11-25)31-22;1-25(2,3)20-13-14-15(22-26(4,5)6)16(23-27(7,8)9)17(18(19)21-14)24-28(10,11)12;1-2-19-15-6-3-10(8-14(15)18)7-11-9-12(16)4-5-13(11)17;14-10-2-3-11(15)9(7-10)5-8-1-4-13(17)12(16)6-8/h9-27,29-30,44-47H,8,28,31-34H2,1-7H3;9-12,14-15,23-26,31-33H,8,13,16H2,1-7H3;3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3;4-7,9-10,18-21,25-28H,3,8,11H2,1-2H3;14-17H,13H2,1-12H3;3-6,8-9H,2,7H2,1H3;1-4,6-7,17H,5H2/t44-,45-,46+,47-,49+;23-,24-,25+,26-,28+;18-,19-,20+,21+,22+;18-,19-,20+,21-,22+;14-,15-,16+,17-;;/m11011../s1/i2*1D3,8D2;1D3,2D2;1D3,3D2;;1D3,2D2;
InChIKeyMETBPBKUMFBBOT-LFYWKGGGSA-N
XLogP33.65
TPSA472.12 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds60
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003475.68
LogP ≤ 533.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Analyze 4-bromo-1-chloro-2-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]benzene;4-[(5-bromo-2-chlorophenyl)methyl]-2-fluorophenol;tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-2-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]benzene;4-[(5-bromo-2-chlorophenyl)methyl]-2-fluorophenol;tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one?
The IUPAC name of 4-bromo-1-chloro-2-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]benzene;4-[(5-bromo-2-chlorophenyl)methyl]-2-fluorophenol;tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one (CID 159545503) is 4-bromo-1-chloro-2-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]benzene;4-[(5-bromo-2-chlorophenyl)methyl]-2-fluorophenol;tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one.
What is the SMILES notation for 4-bromo-1-chloro-2-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]benzene;4-[(5-bromo-2-chlorophenyl)methyl]-2-fluorophenol;tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one?
The canonical SMILES for 4-bromo-1-chloro-2-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]benzene;4-[(5-bromo-2-chlorophenyl)methyl]-2-fluorophenol;tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one is C[Si](C)(C)OC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.Oc1ccc(Cc2cc(Br)ccc2Cl)cc1F.[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(Cc2cc(Br)ccc2Cl)cc1F.[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F.[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1F.[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(Cc2cc([C@]3(OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1F.[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(Cc2cc([C@]3(OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1F.
What is the InChIKey of 4-bromo-1-chloro-2-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]benzene;4-[(5-bromo-2-chlorophenyl)methyl]-2-fluorophenol;tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one?
The InChIKey is METBPBKUMFBBOT-LFYWKGGGSA-N. The full InChI is InChI=1S/C49H58ClFO7Si.C28H40ClFO7Si.C22H24ClFO7.C22H26ClFO7.C18H42O6Si4.C15H13BrClFO.C13H9BrClFO/c1-8-53-43-27-24-38(29-42(43)51)28-39-30-40(25-26-41(39)50)49(52-5)47(56-33-37-22-16-11-17-23-37)46(55-32-36-20-14-10-15-21-36)45(54-31-35-18-12-9-13-19-35)44(58-49)34-57-59(6,7)48(2,3)4;1-8-35-22-12-9-17(14-21(22)30)13-18-15-19(10-11-20(18)29)28(34-5)26(33)25(32)24(31)23(37-28)16-36-38(6,7)27(2,3)4;1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22;1-3-30-17-7-4-12(9-16(17)24)8-13-10-14(5-6-15(13)23)22(29-2)21(28)20(27)19(26)18(11-25)31-22;1-25(2,3)20-13-14-15(22-26(4,5)6)16(23-27(7,8)9)17(18(19)21-14)24-28(10,11)12;1-2-19-15-6-3-10(8-14(15)18)7-11-9-12(16)4-5-13(11)17;14-10-2-3-11(15)9(7-10)5-8-1-4-13(17)12(16)6-8/h9-27,29-30,44-47H,8,28,31-34H2,1-7H3;9-12,14-15,23-26,31-33H,8,13,16H2,1-7H3;3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3;4-7,9-10,18-21,25-28H,3,8,11H2,1-2H3;14-17H,13H2,1-12H3;3-6,8-9H,2,7H2,1H3;1-4,6-7,17H,5H2/t44-,45-,46+,47-,49+;23-,24-,25+,26-,28+;18-,19-,20+,21+,22+;18-,19-,20+,21-,22+;14-,15-,16+,17-;;/m11011../s1/i2*1D3,8D2;1D3,2D2;1D3,3D2;;1D3,2D2;.
What are the key properties of 4-bromo-1-chloro-2-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]benzene;4-[(5-bromo-2-chlorophenyl)methyl]-2-fluorophenol;tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one?
4-bromo-1-chloro-2-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]benzene;4-[(5-bromo-2-chlorophenyl)methyl]-2-fluorophenol;tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one has a molecular weight of 3475.68 g/mol, XLogP of 33.65, 60 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-2-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]benzene;4-[(5-bromo-2-chlorophenyl)methyl]-2-fluorophenol;tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one is sourced from PubChem (CID 159545503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).