methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanoate

C27H24F3NO7 — CID 126418842

About methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanoate

methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 126418842) has the molecular formula C27H24F3NO7 and a molecular weight of 531.48 g/mol. Its IUPAC name is methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanoate
• PubChem CID: 126418842
• Molecular Formula: C27H24F3NO7
• Molecular Weight: 531.48 g/mol
• Exact Mass: 531.15
• IUPAC Name: methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanoate
• SMILES: COC(=O)C[C@H](c1ccc(C(F)(F)F)cc1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O
• InChI: InChI=1S/C27H24F3NO7/c1-12-23(34)21-15(10-31-12)11-38-26(21)19-8-17(13(2)32)24(35)22(25(19)36)18(9-20(33)37-3)14-4-6-16(7-5-14)27(28,29)30/h4-8,10,18,26,34-36H,9,11H2,1-3H3/t18-,26+/m1/s1
• InChIKey: DMIZCDRXPXQUFD-DWXRJYCRSA-N
• XLogP: 5.04
• TPSA: 126.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanoate?

The IUPAC name of methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanoate (CID 126418842) is methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanoate.

What is the SMILES notation for methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanoate?

The canonical SMILES for methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)C[C@H](c1ccc(C(F)(F)F)cc1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O.

What is the InChIKey of methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanoate?

The InChIKey is DMIZCDRXPXQUFD-DWXRJYCRSA-N. The full InChI is InChI=1S/C27H24F3NO7/c1-12-23(34)21-15(10-31-12)11-38-26(21)19-8-17(13(2)32)24(35)22(25(19)36)18(9-20(33)37-3)14-4-6-16(7-5-14)27(28,29)30/h4-8,10,18,26,34-36H,9,11H2,1-3H3/t18-,26+/m1/s1.

What are the key properties of methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanoate?

methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 531.48 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 126418842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).