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

C25H18F3NO6 — CID 129138780

IUPAC(2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
SMILESCOc1cncc2c1[C@]1(O)C(=O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C25H18F3NO6/c1-34-16-11-29-12-17-20(16)23(33)21(30)18(22(31)32)19(13-5-3-2-4-6-13)24(23,35-17)14-7-9-15(10-8-14)25(26,27)28/h2-12,18-19,33H,1H3,(H,31,32)/t18-,19-,23+,24+/m1/s1
InChIKeyYESAFSLMWMSWFS-VSQYNUGQSA-N
MW485.41 g/mol
LogP3.65
Rot. Bonds4

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

(2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid (PubChem CID 129138780) has the molecular formula C25H18F3NO6 and a molecular weight of 485.41 g/mol. Its IUPAC name is (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
PubChem CID129138780
Molecular FormulaC25H18F3NO6
Molecular Weight485.41 g/mol
Exact Mass485.11
IUPAC Name(2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
SMILESCOc1cncc2c1[C@]1(O)C(=O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C25H18F3NO6/c1-34-16-11-29-12-17-20(16)23(33)21(30)18(22(31)32)19(13-5-3-2-4-6-13)24(23,35-17)14-7-9-15(10-8-14)25(26,27)28/h2-12,18-19,33H,1H3,(H,31,32)/t18-,19-,23+,24+/m1/s1
InChIKeyYESAFSLMWMSWFS-VSQYNUGQSA-N
XLogP3.65
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.65
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)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?
The IUPAC name of (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid (CID 129138780) is (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid.
What is the SMILES notation for (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?
The canonical SMILES for (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid is COc1cncc2c1[C@]1(O)C(=O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.
What is the InChIKey of (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?
The InChIKey is YESAFSLMWMSWFS-VSQYNUGQSA-N. The full InChI is InChI=1S/C25H18F3NO6/c1-34-16-11-29-12-17-20(16)23(33)21(30)18(22(31)32)19(13-5-3-2-4-6-13)24(23,35-17)14-7-9-15(10-8-14)25(26,27)28/h2-12,18-19,33H,1H3,(H,31,32)/t18-,19-,23+,24+/m1/s1.
What are the key properties of (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?
(2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid has a molecular weight of 485.41 g/mol, XLogP of 3.65, 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)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid is sourced from PubChem (CID 129138780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).