(1R,9S,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid

C25H18F3NO6 — CID 129138915

About (1R,9S,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid

(1R,9S,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid (PubChem CID 129138915) has the molecular formula C25H18F3NO6 and a molecular weight of 485.41 g/mol. Its IUPAC name is (1R,9S,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid.

Molecular Properties

• Compound Name: (1R,9S,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid
• PubChem CID: 129138915
• Molecular Formula: C25H18F3NO6
• Molecular Weight: 485.41 g/mol
• Exact Mass: 485.11
• IUPAC Name: (1R,9S,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid
• SMILES: COc1cncc2c1[C@@]1(O)C(=O)[C@](c3ccc(C(F)(F)F)cc3)(O2)[C@H](c2ccccc2)[C@@H]1C(=O)O
• InChI: InChI=1S/C25H18F3NO6/c1-34-16-11-29-12-17-19(16)23(33)20(21(30)31)18(13-5-3-2-4-6-13)24(35-17,22(23)32)14-7-9-15(10-8-14)25(26,27)28/h2-12,18,20,33H,1H3,(H,30,31)/t18-,20-,23+,24-/m1/s1
• InChIKey: DNTLTYRVPUHEBV-REVPJUDFSA-N
• XLogP: 3.65
• TPSA: 105.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.41
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid?

The IUPAC name of (1R,9S,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid (CID 129138915) is (1R,9S,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid.

What is the SMILES notation for (1R,9S,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid?

The canonical SMILES for (1R,9S,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid is COc1cncc2c1[C@@]1(O)C(=O)[C@](c3ccc(C(F)(F)F)cc3)(O2)[C@H](c2ccccc2)[C@@H]1C(=O)O.

What is the InChIKey of (1R,9S,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid?

The InChIKey is DNTLTYRVPUHEBV-REVPJUDFSA-N. The full InChI is InChI=1S/C25H18F3NO6/c1-34-16-11-29-12-17-19(16)23(33)20(21(30)31)18(13-5-3-2-4-6-13)24(35-17,22(23)32)14-7-9-15(10-8-14)25(26,27)28/h2-12,18,20,33H,1H3,(H,30,31)/t18-,20-,23+,24-/m1/s1.

What are the key properties of (1R,9S,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid?

(1R,9S,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-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 (1R,9S,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid is sourced from PubChem (CID 129138915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).