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

C25H22BrNO6 — CID 155631821

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

methyl (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate (PubChem CID 155631821) has the molecular formula C25H22BrNO6 and a molecular weight of 512.36 g/mol. Its IUPAC name is methyl (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
• PubChem CID: 155631821
• Molecular Formula: C25H22BrNO6
• Molecular Weight: 512.36 g/mol
• Exact Mass: 511.06
• IUPAC Name: methyl (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
• SMILES: COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cncc(OC)c3[C@]2(O)[C@H]1O
• InChI: InChI=1S/C25H22BrNO6/c1-31-17-12-27-13-18-21(17)24(30)22(28)19(23(29)32-2)20(14-6-4-3-5-7-14)25(24,33-18)15-8-10-16(26)11-9-15/h3-13,19-20,22,28,30H,1-2H3/t19-,20-,22+,24+,25+/m1/s1
• InChIKey: DHBKUXQYJNUQHO-UQXDZFOPSA-N
• XLogP: 3.28
• TPSA: 98.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.36
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?

The IUPAC name of methyl (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate (CID 155631821) is methyl (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate.

What is the SMILES notation for methyl (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?

The canonical SMILES for methyl (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cncc(OC)c3[C@]2(O)[C@H]1O.

What is the InChIKey of methyl (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?

The InChIKey is DHBKUXQYJNUQHO-UQXDZFOPSA-N. The full InChI is InChI=1S/C25H22BrNO6/c1-31-17-12-27-13-18-21(17)24(30)22(28)19(23(29)32-2)20(14-6-4-3-5-7-14)25(24,33-18)15-8-10-16(26)11-9-15/h3-13,19-20,22,28,30H,1-2H3/t19-,20-,22+,24+,25+/m1/s1.

What are the key properties of methyl (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?

methyl (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate has a molecular weight of 512.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate is sourced from PubChem (CID 155631821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).