(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-carboxylic acid

C25H22BrNO7 — CID 129138885

IUPAC(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-carboxylic acid
SMILESCOc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C25H22BrNO7/c1-32-17-12-16-20(22(27-17)33-2)24(31)21(28)18(23(29)30)19(13-6-4-3-5-7-13)25(24,34-16)14-8-10-15(26)11-9-14/h3-12,18-19,21,28,31H,1-2H3,(H,29,30)/t18-,19-,21-,24+,25+/m1/s1
InChIKeyXOPJQCMDQLLHKZ-FGDBOXLNSA-N
MW528.36 g/mol
LogP3.20
Rot. Bonds5

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 129138885) has the molecular formula C25H22BrNO7 and a molecular weight of 528.36 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID129138885
Molecular FormulaC25H22BrNO7
Molecular Weight528.36 g/mol
Exact Mass527.06
IUPAC Name(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-carboxylic acid
SMILESCOc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C25H22BrNO7/c1-32-17-12-16-20(22(27-17)33-2)24(31)21(28)18(23(29)30)19(13-6-4-3-5-7-13)25(24,34-16)14-8-10-15(26)11-9-14/h3-12,18-19,21,28,31H,1-2H3,(H,29,30)/t18-,19-,21-,24+,25+/m1/s1
InChIKeyXOPJQCMDQLLHKZ-FGDBOXLNSA-N
XLogP3.20
TPSA118.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.36
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 129138885) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is COc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is XOPJQCMDQLLHKZ-FGDBOXLNSA-N. The full InChI is InChI=1S/C25H22BrNO7/c1-32-17-12-16-20(22(27-17)33-2)24(31)21(28)18(23(29)30)19(13-6-4-3-5-7-13)25(24,34-16)14-8-10-15(26)11-9-14/h3-12,18-19,21,28,31H,1-2H3,(H,29,30)/t18-,19-,21-,24+,25+/m1/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 528.36 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 129138885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).