methyl (3R)-3-(6-chloro-4-oxochromen-3-yl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate

C27H24ClNO8 — CID 124876779

About methyl (3R)-3-(6-chloro-4-oxochromen-3-yl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate

methyl (3R)-3-(6-chloro-4-oxochromen-3-yl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate (PubChem CID 124876779) has the molecular formula C27H24ClNO8 and a molecular weight of 525.94 g/mol. Its IUPAC name is methyl (3R)-3-(6-chloro-4-oxochromen-3-yl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-(6-chloro-4-oxochromen-3-yl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate
• PubChem CID: 124876779
• Molecular Formula: C27H24ClNO8
• Molecular Weight: 525.94 g/mol
• Exact Mass: 525.12
• IUPAC Name: methyl (3R)-3-(6-chloro-4-oxochromen-3-yl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate
• SMILES: COC(=O)C[C@H](c1coc2ccc(Cl)cc2c1=O)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O
• InChI: InChI=1S/C27H24ClNO8/c1-14-9-22(32)25(27(35)29(14)8-7-15-3-5-20(30)21(31)10-15)17(12-24(33)36-2)19-13-37-23-6-4-16(28)11-18(23)26(19)34/h3-6,9-11,13,17,30-32H,7-8,12H2,1-2H3/t17-/m1/s1
• InChIKey: HBBQPYGAWQFLRT-QGZVFWFLSA-N
• XLogP: 3.97
• TPSA: 139.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.94
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(6-chloro-4-oxochromen-3-yl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate?

The IUPAC name of methyl (3R)-3-(6-chloro-4-oxochromen-3-yl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate (CID 124876779) is methyl (3R)-3-(6-chloro-4-oxochromen-3-yl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate.

What is the SMILES notation for methyl (3R)-3-(6-chloro-4-oxochromen-3-yl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate?

The canonical SMILES for methyl (3R)-3-(6-chloro-4-oxochromen-3-yl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate is COC(=O)C[C@H](c1coc2ccc(Cl)cc2c1=O)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O.

What is the InChIKey of methyl (3R)-3-(6-chloro-4-oxochromen-3-yl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate?

The InChIKey is HBBQPYGAWQFLRT-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H24ClNO8/c1-14-9-22(32)25(27(35)29(14)8-7-15-3-5-20(30)21(31)10-15)17(12-24(33)36-2)19-13-37-23-6-4-16(28)11-18(23)26(19)34/h3-6,9-11,13,17,30-32H,7-8,12H2,1-2H3/t17-/m1/s1.

What are the key properties of methyl (3R)-3-(6-chloro-4-oxochromen-3-yl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate?

methyl (3R)-3-(6-chloro-4-oxochromen-3-yl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate has a molecular weight of 525.94 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-(6-chloro-4-oxochromen-3-yl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate is sourced from PubChem (CID 124876779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).