methyl (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate

C25H20ClNO7S — CID 129150480

IUPACmethyl (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate
SMILESCOC(=O)[C@H]1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(S(C)(=O)=O)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H20ClNO7S/c1-33-23(29)19-20(14-6-4-3-5-7-14)25(15-8-10-17(11-9-15)35(2,31)32)24(30,22(19)28)21-18(34-25)12-16(26)13-27-21/h3-13,19-20,30H,1-2H3/t19-,20-,24+,25+/m1/s1
InChIKeyLLKOUOSZLFGXAN-QIHUWEDASA-N
MW513.96 g/mol
LogP2.77
Rot. Bonds4

About methyl (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate

methyl (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate (PubChem CID 129150480) has the molecular formula C25H20ClNO7S and a molecular weight of 513.96 g/mol. Its IUPAC name is methyl (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate
PubChem CID129150480
Molecular FormulaC25H20ClNO7S
Molecular Weight513.96 g/mol
Exact Mass513.06
IUPAC Namemethyl (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate
SMILESCOC(=O)[C@H]1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(S(C)(=O)=O)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H20ClNO7S/c1-33-23(29)19-20(14-6-4-3-5-7-14)25(15-8-10-17(11-9-15)35(2,31)32)24(30,22(19)28)21-18(34-25)12-16(26)13-27-21/h3-13,19-20,30H,1-2H3/t19-,20-,24+,25+/m1/s1
InChIKeyLLKOUOSZLFGXAN-QIHUWEDASA-N
XLogP2.77
TPSA119.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.96
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate?
The IUPAC name of methyl (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate (CID 129150480) is methyl (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate.
What is the SMILES notation for methyl (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate?
The canonical SMILES for methyl (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate is COC(=O)[C@H]1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(S(C)(=O)=O)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate?
The InChIKey is LLKOUOSZLFGXAN-QIHUWEDASA-N. The full InChI is InChI=1S/C25H20ClNO7S/c1-33-23(29)19-20(14-6-4-3-5-7-14)25(15-8-10-17(11-9-15)35(2,31)32)24(30,22(19)28)21-18(34-25)12-16(26)13-27-21/h3-13,19-20,30H,1-2H3/t19-,20-,24+,25+/m1/s1.
What are the key properties of methyl (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate?
methyl (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate has a molecular weight of 513.96 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate is sourced from PubChem (CID 129150480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).