3,4,5-trihydroxy-6-[3-methoxy-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid

C24H26N2O8 — CID 76577482

About 3,4,5-trihydroxy-6-[3-methoxy-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[3-methoxy-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 76577482) has the molecular formula C24H26N2O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[3-methoxy-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-6-[3-methoxy-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid
• PubChem CID: 76577482
• Molecular Formula: C24H26N2O8
• Molecular Weight: 470.48 g/mol
• Exact Mass: 470.17
• IUPAC Name: 3,4,5-trihydroxy-6-[3-methoxy-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid
• SMILES: COc1cc(OC2OC(C(=O)O)C(O)C(O)C2O)ccc1C=C1CCCN=C1c1cccnc1
• InChI: InChI=1S/C24H26N2O8/c1-32-17-11-16(33-24-21(29)19(27)20(28)22(34-24)23(30)31)7-6-13(17)10-14-4-3-9-26-18(14)15-5-2-8-25-12-15/h2,5-8,10-12,19-22,24,27-29H,3-4,9H2,1H3,(H,30,31)
• InChIKey: XVQJZZNUVPFRHH-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 150.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.48
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[3-methoxy-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid?

The IUPAC name of 3,4,5-trihydroxy-6-[3-methoxy-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid (CID 76577482) is 3,4,5-trihydroxy-6-[3-methoxy-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for 3,4,5-trihydroxy-6-[3-methoxy-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid?

The canonical SMILES for 3,4,5-trihydroxy-6-[3-methoxy-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid is COc1cc(OC2OC(C(=O)O)C(O)C(O)C2O)ccc1C=C1CCCN=C1c1cccnc1.

What is the InChIKey of 3,4,5-trihydroxy-6-[3-methoxy-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid?

The InChIKey is XVQJZZNUVPFRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O8/c1-32-17-11-16(33-24-21(29)19(27)20(28)22(34-24)23(30)31)7-6-13(17)10-14-4-3-9-26-18(14)15-5-2-8-25-12-15/h2,5-8,10-12,19-22,24,27-29H,3-4,9H2,1H3,(H,30,31).

What are the key properties of 3,4,5-trihydroxy-6-[3-methoxy-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid?

3,4,5-trihydroxy-6-[3-methoxy-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 470.48 g/mol, XLogP of 1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-6-[3-methoxy-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 76577482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).