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

C24H22BrNO7S — CID 125428463

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

methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(5-bromothiophen-2-yl)propanoate (PubChem CID 125428463) has the molecular formula C24H22BrNO7S and a molecular weight of 548.41 g/mol. Its IUPAC name is methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(5-bromothiophen-2-yl)propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(5-bromothiophen-2-yl)propanoate
• PubChem CID: 125428463
• Molecular Formula: C24H22BrNO7S
• Molecular Weight: 548.41 g/mol
• Exact Mass: 547.03
• IUPAC Name: methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(5-bromothiophen-2-yl)propanoate
• SMILES: COC(=O)C[C@H](c1ccc(Br)s1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O
• InChI: InChI=1S/C24H22BrNO7S/c1-10-21(29)19-12(8-26-10)9-33-24(19)15-6-13(11(2)27)22(30)20(23(15)31)14(7-18(28)32-3)16-4-5-17(25)34-16/h4-6,8,14,24,29-31H,7,9H2,1-3H3/t14-,24-/m1/s1
• InChIKey: LWMUEZKDNZCONT-JBEBIEQOSA-N
• XLogP: 4.85
• TPSA: 126.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.41
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(5-bromothiophen-2-yl)propanoate (CID 125428463) is methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(5-bromothiophen-2-yl)propanoate.

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

The canonical SMILES for methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(5-bromothiophen-2-yl)propanoate is COC(=O)C[C@H](c1ccc(Br)s1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O.

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

The InChIKey is LWMUEZKDNZCONT-JBEBIEQOSA-N. The full InChI is InChI=1S/C24H22BrNO7S/c1-10-21(29)19-12(8-26-10)9-33-24(19)15-6-13(11(2)27)22(30)20(23(15)31)14(7-18(28)32-3)16-4-5-17(25)34-16/h4-6,8,14,24,29-31H,7,9H2,1-3H3/t14-,24-/m1/s1.

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

methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(5-bromothiophen-2-yl)propanoate has a molecular weight of 548.41 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(5-bromothiophen-2-yl)propanoate is sourced from PubChem (CID 125428463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).