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

C26H25NO7 — CID 125122209

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

methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-phenylpropanoate (PubChem CID 125122209) has the molecular formula C26H25NO7 and a molecular weight of 463.49 g/mol. Its IUPAC name is methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-phenylpropanoate
• PubChem CID: 125122209
• Molecular Formula: C26H25NO7
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.16
• IUPAC Name: methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-phenylpropanoate
• SMILES: COC(=O)C[C@@H](c1ccccc1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O
• InChI: InChI=1S/C26H25NO7/c1-13-23(30)21-16(11-27-13)12-34-26(21)19-9-17(14(2)28)24(31)22(25(19)32)18(10-20(29)33-3)15-7-5-4-6-8-15/h4-9,11,18,26,30-32H,10,12H2,1-3H3/t18-,26-/m0/s1
• InChIKey: GAUWFPKJEUJOAU-QYBDOPJKSA-N
• XLogP: 4.02
• TPSA: 126.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-phenylpropanoate (CID 125122209) is methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-phenylpropanoate.

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

The canonical SMILES for methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-phenylpropanoate is COC(=O)C[C@@H](c1ccccc1)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-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-phenylpropanoate?

The InChIKey is GAUWFPKJEUJOAU-QYBDOPJKSA-N. The full InChI is InChI=1S/C26H25NO7/c1-13-23(30)21-16(11-27-13)12-34-26(21)19-9-17(14(2)28)24(31)22(25(19)32)18(10-20(29)33-3)15-7-5-4-6-8-15/h4-9,11,18,26,30-32H,10,12H2,1-3H3/t18-,26-/m0/s1.

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

methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-phenylpropanoate has a molecular weight of 463.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-phenylpropanoate is sourced from PubChem (CID 125122209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).