methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-12-methoxy-3-methylsulfonyloxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate

C26H23BrClNO8S — CID 129150607

IUPACmethyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-12-methoxy-3-methylsulfonyloxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OS(C)(=O)=O)[C@@]2(O)c3c(cc(Cl)nc3OC)O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H23BrClNO8S/c1-34-23-21-17(13-18(28)29-23)36-26(15-9-11-16(27)12-10-15)20(14-7-5-4-6-8-14)19(24(30)35-2)22(25(21,26)31)37-38(3,32)33/h4-13,19-20,22,31H,1-3H3/t19-,20-,22-,25+,26+/m1/s1
InChIKeyGOWLDZMAVNGUGA-YHVMUTAASA-N
MW624.89 g/mol
LogP3.91
Rot. Bonds6

About methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-12-methoxy-3-methylsulfonyloxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate

methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-12-methoxy-3-methylsulfonyloxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate (PubChem CID 129150607) has the molecular formula C26H23BrClNO8S and a molecular weight of 624.89 g/mol. Its IUPAC name is methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-12-methoxy-3-methylsulfonyloxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-12-methoxy-3-methylsulfonyloxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
PubChem CID129150607
Molecular FormulaC26H23BrClNO8S
Molecular Weight624.89 g/mol
Exact Mass623.00
IUPAC Namemethyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-12-methoxy-3-methylsulfonyloxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OS(C)(=O)=O)[C@@]2(O)c3c(cc(Cl)nc3OC)O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H23BrClNO8S/c1-34-23-21-17(13-18(28)29-23)36-26(15-9-11-16(27)12-10-15)20(14-7-5-4-6-8-14)19(24(30)35-2)22(25(21,26)31)37-38(3,32)33/h4-13,19-20,22,31H,1-3H3/t19-,20-,22-,25+,26+/m1/s1
InChIKeyGOWLDZMAVNGUGA-YHVMUTAASA-N
XLogP3.91
TPSA121.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.89
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-12-methoxy-3-methylsulfonyloxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-12-methoxy-3-methylsulfonyloxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?
The IUPAC name of methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-12-methoxy-3-methylsulfonyloxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate (CID 129150607) is methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-12-methoxy-3-methylsulfonyloxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-12-methoxy-3-methylsulfonyloxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?
The canonical SMILES for methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-12-methoxy-3-methylsulfonyloxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate is COC(=O)[C@H]1[C@@H](OS(C)(=O)=O)[C@@]2(O)c3c(cc(Cl)nc3OC)O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-12-methoxy-3-methylsulfonyloxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?
The InChIKey is GOWLDZMAVNGUGA-YHVMUTAASA-N. The full InChI is InChI=1S/C26H23BrClNO8S/c1-34-23-21-17(13-18(28)29-23)36-26(15-9-11-16(27)12-10-15)20(14-7-5-4-6-8-14)19(24(30)35-2)22(25(21,26)31)37-38(3,32)33/h4-13,19-20,22,31H,1-3H3/t19-,20-,22-,25+,26+/m1/s1.
What are the key properties of methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-12-methoxy-3-methylsulfonyloxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?
methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-12-methoxy-3-methylsulfonyloxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate has a molecular weight of 624.89 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-12-methoxy-3-methylsulfonyloxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate is sourced from PubChem (CID 129150607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).