4-bromo-1-chloro-2-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]benzene;4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-deuterio-(4-ethoxy-3-fluorophenyl)methanol;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one

C135H171Br3Cl6F6O31Si5 — CID 160937938

IUPAC4-bromo-1-chloro-2-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]benzene;4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-deuterio-(4-ethoxy-3-fluorophenyl)methanol;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one
SMILESCCOc1ccc(Cc2cc(Br)ccc2Cl)cc1F.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.[2H]C(O)(c1ccc(OCC)c(F)c1)c1cc(Br)ccc1Cl.[2H]C([2H])(c1ccc(OCC)c(F)c1)c1cc(Br)ccc1Cl.[2H]C([2H])(c1ccc(OCC)c(F)c1)c1cc([C@@]23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)ccc1Cl.[2H]C([2H])(c1ccc(OCC)c(F)c1)c1cc([C@]2(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl.[2H]C([2H])(c1ccc(OCC)c(F)c1)c1cc([C@]2(OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
InChIInChI=1S/C28H40ClFO7Si.C22H24ClFO7.C22H26ClFO7.C18H42O6Si4.C15H13BrClFO2.2C15H13BrClFO/c1-8-35-22-12-9-17(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;1-2-20-14-6-3-9(7-13(14)18)15(19)11-8-10(16)4-5-12(11)17;2*1-2-19-15-6-3-10(8-14(15)18)7-11-9-12(16)4-5-13(11)17/h9-12,14-15,23-26,31-33H,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;3-8,15,19H,2H2,1H3;2*3-6,8-9H,2,7H2,1H3/t23-,24-,25+,26-,28+;18-,19-,20+,21+,22+;18-,19-,20+,21-,22+;14-,15-,16+,17-;;;/m1011.../s1/i13D2;7D2;8D2;;15D;7D2;
InChIKeySUCVKNDFWLUCKT-LOISIOHUSA-N
MW3005.72 g/mol
LogP27.62
Rot. Bonds43

About 4-bromo-1-chloro-2-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]benzene;4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-deuterio-(4-ethoxy-3-fluorophenyl)methanol;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)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-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]benzene;4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-deuterio-(4-ethoxy-3-fluorophenyl)methanol;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)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 160937938) has the molecular formula C135H171Br3Cl6F6O31Si5 and a molecular weight of 3005.72 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]benzene;4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-deuterio-(4-ethoxy-3-fluorophenyl)methanol;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)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-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]benzene;4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-deuterio-(4-ethoxy-3-fluorophenyl)methanol;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)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 CID160937938
Molecular FormulaC135H171Br3Cl6F6O31Si5
Molecular Weight3005.72 g/mol
Exact Mass2997.68
IUPAC Name4-bromo-1-chloro-2-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]benzene;4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-deuterio-(4-ethoxy-3-fluorophenyl)methanol;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one
SMILESCCOc1ccc(Cc2cc(Br)ccc2Cl)cc1F.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.[2H]C(O)(c1ccc(OCC)c(F)c1)c1cc(Br)ccc1Cl.[2H]C([2H])(c1ccc(OCC)c(F)c1)c1cc(Br)ccc1Cl.[2H]C([2H])(c1ccc(OCC)c(F)c1)c1cc([C@@]23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)ccc1Cl.[2H]C([2H])(c1ccc(OCC)c(F)c1)c1cc([C@]2(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl.[2H]C([2H])(c1ccc(OCC)c(F)c1)c1cc([C@]2(OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
InChIInChI=1S/C28H40ClFO7Si.C22H24ClFO7.C22H26ClFO7.C18H42O6Si4.C15H13BrClFO2.2C15H13BrClFO/c1-8-35-22-12-9-17(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;1-2-20-14-6-3-9(7-13(14)18)15(19)11-8-10(16)4-5-12(11)17;2*1-2-19-15-6-3-10(8-14(15)18)7-11-9-12(16)4-5-13(11)17/h9-12,14-15,23-26,31-33H,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;3-8,15,19H,2H2,1H3;2*3-6,8-9H,2,7H2,1H3/t23-,24-,25+,26-,28+;18-,19-,20+,21+,22+;18-,19-,20+,21-,22+;14-,15-,16+,17-;;;/m1011.../s1/i13D2;7D2;8D2;;15D;7D2;
InChIKeySUCVKNDFWLUCKT-LOISIOHUSA-N
XLogP27.62
TPSA425.97 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds43
Heavy Atoms186
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003005.72
LogP ≤ 527.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-bromo-1-chloro-2-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]benzene;4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-deuterio-(4-ethoxy-3-fluorophenyl)methanol;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)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-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]benzene;4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-deuterio-(4-ethoxy-3-fluorophenyl)methanol;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)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-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]benzene;4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-deuterio-(4-ethoxy-3-fluorophenyl)methanol;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)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 160937938) is 4-bromo-1-chloro-2-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]benzene;4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-deuterio-(4-ethoxy-3-fluorophenyl)methanol;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)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-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]benzene;4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-deuterio-(4-ethoxy-3-fluorophenyl)methanol;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)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-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]benzene;4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-deuterio-(4-ethoxy-3-fluorophenyl)methanol;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)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 CCOc1ccc(Cc2cc(Br)ccc2Cl)cc1F.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.[2H]C(O)(c1ccc(OCC)c(F)c1)c1cc(Br)ccc1Cl.[2H]C([2H])(c1ccc(OCC)c(F)c1)c1cc(Br)ccc1Cl.[2H]C([2H])(c1ccc(OCC)c(F)c1)c1cc([C@@]23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)ccc1Cl.[2H]C([2H])(c1ccc(OCC)c(F)c1)c1cc([C@]2(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl.[2H]C([2H])(c1ccc(OCC)c(F)c1)c1cc([C@]2(OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl.
What is the InChIKey of 4-bromo-1-chloro-2-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]benzene;4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-deuterio-(4-ethoxy-3-fluorophenyl)methanol;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)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 SUCVKNDFWLUCKT-LOISIOHUSA-N. The full InChI is InChI=1S/C28H40ClFO7Si.C22H24ClFO7.C22H26ClFO7.C18H42O6Si4.C15H13BrClFO2.2C15H13BrClFO/c1-8-35-22-12-9-17(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;1-2-20-14-6-3-9(7-13(14)18)15(19)11-8-10(16)4-5-12(11)17;2*1-2-19-15-6-3-10(8-14(15)18)7-11-9-12(16)4-5-13(11)17/h9-12,14-15,23-26,31-33H,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;3-8,15,19H,2H2,1H3;2*3-6,8-9H,2,7H2,1H3/t23-,24-,25+,26-,28+;18-,19-,20+,21+,22+;18-,19-,20+,21-,22+;14-,15-,16+,17-;;;/m1011.../s1/i13D2;7D2;8D2;;15D;7D2;.
What are the key properties of 4-bromo-1-chloro-2-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]benzene;4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-deuterio-(4-ethoxy-3-fluorophenyl)methanol;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)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-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]benzene;4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-deuterio-(4-ethoxy-3-fluorophenyl)methanol;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)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 3005.72 g/mol, XLogP of 27.62, 43 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-2-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]benzene;4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-deuterio-(4-ethoxy-3-fluorophenyl)methanol;(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-2-methoxyoxane-3,4,5-triol;(1R,2S,3S,4R,5R)-5-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxy-3-fluorophenyl)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 160937938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).