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

C26H24BrNO7 — CID 129150615

IUPACmethyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-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](O)[C@@]2(O)c3c(cc(OC)nc3OC)O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H24BrNO7/c1-32-18-13-17-21(23(28-18)33-2)25(31)22(29)19(24(30)34-3)20(14-7-5-4-6-8-14)26(25,35-17)15-9-11-16(27)12-10-15/h4-13,19-20,22,29,31H,1-3H3/t19-,20-,22-,25+,26+/m1/s1
InChIKeyRLPQINXRFNWGFV-YHVMUTAASA-N
MW542.38 g/mol
LogP3.28
Rot. Bonds5

About methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-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)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate (PubChem CID 129150615) has the molecular formula C26H24BrNO7 and a molecular weight of 542.38 g/mol. Its IUPAC name is methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-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)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
PubChem CID129150615
Molecular FormulaC26H24BrNO7
Molecular Weight542.38 g/mol
Exact Mass541.07
IUPAC Namemethyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-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](O)[C@@]2(O)c3c(cc(OC)nc3OC)O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H24BrNO7/c1-32-18-13-17-21(23(28-18)33-2)25(31)22(29)19(24(30)34-3)20(14-7-5-4-6-8-14)26(25,35-17)15-9-11-16(27)12-10-15/h4-13,19-20,22,29,31H,1-3H3/t19-,20-,22-,25+,26+/m1/s1
InChIKeyRLPQINXRFNWGFV-YHVMUTAASA-N
XLogP3.28
TPSA107.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-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)-2,3-dihydroxy-10,12-dimethoxy-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)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate (CID 129150615) is methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-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)-2,3-dihydroxy-10,12-dimethoxy-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)-2,3-dihydroxy-10,12-dimethoxy-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](O)[C@@]2(O)c3c(cc(OC)nc3OC)O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?
The InChIKey is RLPQINXRFNWGFV-YHVMUTAASA-N. The full InChI is InChI=1S/C26H24BrNO7/c1-32-18-13-17-21(23(28-18)33-2)25(31)22(29)19(24(30)34-3)20(14-7-5-4-6-8-14)26(25,35-17)15-9-11-16(27)12-10-15/h4-13,19-20,22,29,31H,1-3H3/t19-,20-,22-,25+,26+/m1/s1.
What are the key properties of methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-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)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate has a molecular weight of 542.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate is sourced from PubChem (CID 129150615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).