5,6,7-trihydroxy-8-[(1R)-1-(4-hydroxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one

C28H25NO8 — CID 99983743

About 5,6,7-trihydroxy-8-[(1R)-1-(4-hydroxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one

5,6,7-trihydroxy-8-[(1R)-1-(4-hydroxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one (PubChem CID 99983743) has the molecular formula C28H25NO8 and a molecular weight of 503.51 g/mol. Its IUPAC name is 5,6,7-trihydroxy-8-[(1R)-1-(4-hydroxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one.

Molecular Properties

• Compound Name: 5,6,7-trihydroxy-8-[(1R)-1-(4-hydroxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
• PubChem CID: 99983743
• Molecular Formula: C28H25NO8
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.16
• IUPAC Name: 5,6,7-trihydroxy-8-[(1R)-1-(4-hydroxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
• SMILES: O=C(C[C@H](c1ccc(O)cc1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1
• InChI: InChI=1S/C28H25NO8/c30-18-8-6-16(7-9-18)19(14-22(32)29-10-12-36-13-11-29)23-25(33)27(35)26(34)24-20(31)15-21(37-28(23)24)17-4-2-1-3-5-17/h1-9,15,19,30,33-35H,10-14H2/t19-/m1/s1
• InChIKey: MFVXJGQZCOQGHR-LJQANCHMSA-N
• XLogP: 3.66
• TPSA: 140.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 5,6,7-trihydroxy-8-[(1R)-1-(4-hydroxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one?

The IUPAC name of 5,6,7-trihydroxy-8-[(1R)-1-(4-hydroxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one (CID 99983743) is 5,6,7-trihydroxy-8-[(1R)-1-(4-hydroxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one.

What is the SMILES notation for 5,6,7-trihydroxy-8-[(1R)-1-(4-hydroxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one?

The canonical SMILES for 5,6,7-trihydroxy-8-[(1R)-1-(4-hydroxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one is O=C(C[C@H](c1ccc(O)cc1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1.

What is the InChIKey of 5,6,7-trihydroxy-8-[(1R)-1-(4-hydroxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one?

The InChIKey is MFVXJGQZCOQGHR-LJQANCHMSA-N. The full InChI is InChI=1S/C28H25NO8/c30-18-8-6-16(7-9-18)19(14-22(32)29-10-12-36-13-11-29)23-25(33)27(35)26(34)24-20(31)15-21(37-28(23)24)17-4-2-1-3-5-17/h1-9,15,19,30,33-35H,10-14H2/t19-/m1/s1.

What are the key properties of 5,6,7-trihydroxy-8-[(1R)-1-(4-hydroxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one?

5,6,7-trihydroxy-8-[(1R)-1-(4-hydroxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one has a molecular weight of 503.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6,7-trihydroxy-8-[(1R)-1-(4-hydroxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one is sourced from PubChem (CID 99983743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).