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

C24H15ClF3NO6 — CID 129139260

IUPAC(2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
SMILESO=C(O)[C@H]1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(OC(F)(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H15ClF3NO6/c25-14-10-16-19(29-11-14)22(33)20(30)17(21(31)32)18(12-4-2-1-3-5-12)23(22,35-16)13-6-8-15(9-7-13)34-24(26,27)28/h1-11,17-18,33H,(H,31,32)/t17-,18-,22+,23+/m1/s1
InChIKeyJLHPJHWUQBMAIU-GIHONLOASA-N
MW505.83 g/mol
LogP4.18
Rot. Bonds4

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

(2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (PubChem CID 129139260) has the molecular formula C24H15ClF3NO6 and a molecular weight of 505.83 g/mol. Its IUPAC name is (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
PubChem CID129139260
Molecular FormulaC24H15ClF3NO6
Molecular Weight505.83 g/mol
Exact Mass505.05
IUPAC Name(2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
SMILESO=C(O)[C@H]1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(OC(F)(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H15ClF3NO6/c25-14-10-16-19(29-11-14)22(33)20(30)17(21(31)32)18(12-4-2-1-3-5-12)23(22,35-16)13-6-8-15(9-7-13)34-24(26,27)28/h1-11,17-18,33H,(H,31,32)/t17-,18-,22+,23+/m1/s1
InChIKeyJLHPJHWUQBMAIU-GIHONLOASA-N
XLogP4.18
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.83
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The IUPAC name of (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (CID 129139260) is (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.
What is the SMILES notation for (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The canonical SMILES for (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is O=C(O)[C@H]1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(OC(F)(F)F)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The InChIKey is JLHPJHWUQBMAIU-GIHONLOASA-N. The full InChI is InChI=1S/C24H15ClF3NO6/c25-14-10-16-19(29-11-14)22(33)20(30)17(21(31)32)18(12-4-2-1-3-5-12)23(22,35-16)13-6-8-15(9-7-13)34-24(26,27)28/h1-11,17-18,33H,(H,31,32)/t17-,18-,22+,23+/m1/s1.
What are the key properties of (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
(2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid has a molecular weight of 505.83 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is sourced from PubChem (CID 129139260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).