2-(4-bromophenyl)-5-methyl-1,3-oxazole;[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-3-yl] acetate;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol;methane

C57H74BBrN2O12 — CID 158859255

IUPAC2-(4-bromophenyl)-5-methyl-1,3-oxazole;[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-3-yl] acetate;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol;methane
SMILESC.C.CC[C@H]1O[C@H](c2cccc(B3OC(C)(C)C(C)(C)O3)c2)[C@@H](OC(C)=O)[C@@H](C)[C@@H]1C.Cc1cnc(-c2ccc(-c3cccc([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3)cc2)o1.Cc1cnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C23H35BO5.C22H23NO6.C10H8BrNO.2CH4/c1-9-19-14(2)15(3)20(26-16(4)25)21(27-19)17-11-10-12-18(13-17)24-28-22(5,6)23(7,8)29-24;1-12-10-23-22(28-12)14-7-5-13(6-8-14)15-3-2-4-16(9-15)21-20(27)19(26)18(25)17(11-24)29-21;1-7-6-12-10(13-7)8-2-4-9(11)5-3-8;;/h10-15,19-21H,9H2,1-8H3;2-10,17-21,24-27H,11H2,1H3;2-6H,1H3;2*1H4/t14-,15-,19+,20-,21+;17-,18-,19+,20+,21-;;;/m01.../s1
InChIKeyJALIYYWOHIKBNN-KPFBVCKKSA-N
MW1069.94 g/mol
LogP10.56
Rot. Bonds9

About 2-(4-bromophenyl)-5-methyl-1,3-oxazole;[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-3-yl] acetate;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol;methane

2-(4-bromophenyl)-5-methyl-1,3-oxazole;[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-3-yl] acetate;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol;methane (PubChem CID 158859255) has the molecular formula C57H74BBrN2O12 and a molecular weight of 1069.94 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-methyl-1,3-oxazole;[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-3-yl] acetate;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol;methane.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-methyl-1,3-oxazole;[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-3-yl] acetate;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol;methane
PubChem CID158859255
Molecular FormulaC57H74BBrN2O12
Molecular Weight1069.94 g/mol
Exact Mass1068.45
IUPAC Name2-(4-bromophenyl)-5-methyl-1,3-oxazole;[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-3-yl] acetate;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol;methane
SMILESC.C.CC[C@H]1O[C@H](c2cccc(B3OC(C)(C)C(C)(C)O3)c2)[C@@H](OC(C)=O)[C@@H](C)[C@@H]1C.Cc1cnc(-c2ccc(-c3cccc([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3)cc2)o1.Cc1cnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C23H35BO5.C22H23NO6.C10H8BrNO.2CH4/c1-9-19-14(2)15(3)20(26-16(4)25)21(27-19)17-11-10-12-18(13-17)24-28-22(5,6)23(7,8)29-24;1-12-10-23-22(28-12)14-7-5-13(6-8-14)15-3-2-4-16(9-15)21-20(27)19(26)18(25)17(11-24)29-21;1-7-6-12-10(13-7)8-2-4-9(11)5-3-8;;/h10-15,19-21H,9H2,1-8H3;2-10,17-21,24-27H,11H2,1H3;2-6H,1H3;2*1H4/t14-,15-,19+,20-,21+;17-,18-,19+,20+,21-;;;/m01.../s1
InChIKeyJALIYYWOHIKBNN-KPFBVCKKSA-N
XLogP10.56
TPSA196.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.94
LogP ≤ 510.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenyl)-5-methyl-1,3-oxazole;[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-3-yl] acetate;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol;methane with MolForge

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Related Compounds

[5-acetyloxy-6-(4-bromo-2-methylphenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide
CID 159196783
2-(hydroxymethyl)-6-[3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]oxane-3,4,5-triol
CID 123330367
tert-butyl N-[[5-[4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 123892093
(2R,3S,4R,5S,6R)-2-[3-[4-[3-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90251075
N-methyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzamide
CID 78162143
[3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate
CID 123839028
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160920966
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate
CID 158714911
CID 162193563
CID 162193563
(2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125425129
2-(hydroxymethyl)-6-[4-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123968321
[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate
CID 90365485

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-methyl-1,3-oxazole;[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-3-yl] acetate;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol;methane?
The IUPAC name of 2-(4-bromophenyl)-5-methyl-1,3-oxazole;[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-3-yl] acetate;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol;methane (CID 158859255) is 2-(4-bromophenyl)-5-methyl-1,3-oxazole;[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-3-yl] acetate;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol;methane.
What is the SMILES notation for 2-(4-bromophenyl)-5-methyl-1,3-oxazole;[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-3-yl] acetate;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol;methane?
The canonical SMILES for 2-(4-bromophenyl)-5-methyl-1,3-oxazole;[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-3-yl] acetate;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol;methane is C.C.CC[C@H]1O[C@H](c2cccc(B3OC(C)(C)C(C)(C)O3)c2)[C@@H](OC(C)=O)[C@@H](C)[C@@H]1C.Cc1cnc(-c2ccc(-c3cccc([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3)cc2)o1.Cc1cnc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 2-(4-bromophenyl)-5-methyl-1,3-oxazole;[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-3-yl] acetate;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol;methane?
The InChIKey is JALIYYWOHIKBNN-KPFBVCKKSA-N. The full InChI is InChI=1S/C23H35BO5.C22H23NO6.C10H8BrNO.2CH4/c1-9-19-14(2)15(3)20(26-16(4)25)21(27-19)17-11-10-12-18(13-17)24-28-22(5,6)23(7,8)29-24;1-12-10-23-22(28-12)14-7-5-13(6-8-14)15-3-2-4-16(9-15)21-20(27)19(26)18(25)17(11-24)29-21;1-7-6-12-10(13-7)8-2-4-9(11)5-3-8;;/h10-15,19-21H,9H2,1-8H3;2-10,17-21,24-27H,11H2,1H3;2-6H,1H3;2*1H4/t14-,15-,19+,20-,21+;17-,18-,19+,20+,21-;;;/m01.../s1.
What are the key properties of 2-(4-bromophenyl)-5-methyl-1,3-oxazole;[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-3-yl] acetate;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol;methane?
2-(4-bromophenyl)-5-methyl-1,3-oxazole;[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-3-yl] acetate;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol;methane has a molecular weight of 1069.94 g/mol, XLogP of 10.56, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-methyl-1,3-oxazole;[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-3-yl] acetate;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol;methane is sourced from PubChem (CID 158859255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).