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

C28H27NO9 — CID 124877041

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

methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate (PubChem CID 124877041) has the molecular formula C28H27NO9 and a molecular weight of 521.52 g/mol. Its IUPAC name is methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
• PubChem CID: 124877041
• Molecular Formula: C28H27NO9
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.17
• IUPAC Name: methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
• SMILES: COC(=O)C[C@@H](c1coc2ccc(OC)cc2c1=O)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O
• InChI: InChI=1S/C28H27NO9/c1-15-10-23(32)26(28(35)29(15)9-8-16-4-6-21(30)22(31)11-16)18(13-25(33)37-3)20-14-38-24-7-5-17(36-2)12-19(24)27(20)34/h4-7,10-12,14,18,30-32H,8-9,13H2,1-3H3/t18-/m0/s1
• InChIKey: HSQVCHRJMRDBBN-SFHVURJKSA-N
• XLogP: 3.33
• TPSA: 148.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate (CID 124877041) is methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate.

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

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

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

The InChIKey is HSQVCHRJMRDBBN-SFHVURJKSA-N. The full InChI is InChI=1S/C28H27NO9/c1-15-10-23(32)26(28(35)29(15)9-8-16-4-6-21(30)22(31)11-16)18(13-25(33)37-3)20-14-38-24-7-5-17(36-2)12-19(24)27(20)34/h4-7,10-12,14,18,30-32H,8-9,13H2,1-3H3/t18-/m0/s1.

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

methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate has a molecular weight of 521.52 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate is sourced from PubChem (CID 124877041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).