(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol

C24H21BrClNO4 — CID 129139412

IUPAC(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
SMILESCOC[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H21BrClNO4/c1-30-13-18-20(14-5-3-2-4-6-14)24(15-7-9-16(25)10-8-15)23(29,22(18)28)21-19(31-24)11-17(26)12-27-21/h2-12,18,20,22,28-29H,13H2,1H3/t18-,20-,22-,23+,24+/m1/s1
InChIKeyWHMLDLNQSXJGMD-GRAZHTGVSA-N
MW502.79 g/mol
LogP4.39
Rot. Bonds4

About (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol

(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol (PubChem CID 129139412) has the molecular formula C24H21BrClNO4 and a molecular weight of 502.79 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
PubChem CID129139412
Molecular FormulaC24H21BrClNO4
Molecular Weight502.79 g/mol
Exact Mass501.03
IUPAC Name(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
SMILESCOC[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H21BrClNO4/c1-30-13-18-20(14-5-3-2-4-6-14)24(15-7-9-16(25)10-8-15)23(29,22(18)28)21-19(31-24)11-17(26)12-27-21/h2-12,18,20,22,28-29H,13H2,1H3/t18-,20-,22-,23+,24+/m1/s1
InChIKeyWHMLDLNQSXJGMD-GRAZHTGVSA-N
XLogP4.39
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.79
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
The IUPAC name of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol (CID 129139412) is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol is COC[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
The InChIKey is WHMLDLNQSXJGMD-GRAZHTGVSA-N. The full InChI is InChI=1S/C24H21BrClNO4/c1-30-13-18-20(14-5-3-2-4-6-14)24(15-7-9-16(25)10-8-15)23(29,22(18)28)21-19(31-24)11-17(26)12-27-21/h2-12,18,20,22,28-29H,13H2,1H3/t18-,20-,22-,23+,24+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol has a molecular weight of 502.79 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol is sourced from PubChem (CID 129139412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).