1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-[hydroxy(methyl)amino]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one

C21H25NO10 — CID 123688283

About 1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-[hydroxy(methyl)amino]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one

1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-[hydroxy(methyl)amino]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 123688283) has the molecular formula C21H25NO10 and a molecular weight of 451.43 g/mol. Its IUPAC name is 1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-[hydroxy(methyl)amino]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-[hydroxy(methyl)amino]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
• PubChem CID: 123688283
• Molecular Formula: C21H25NO10
• Molecular Weight: 451.43 g/mol
• Exact Mass: 451.15
• IUPAC Name: 1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-[hydroxy(methyl)amino]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
• SMILES: CN(O)C1OC(Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)C(O)C(O)C1O
• InChI: InChI=1S/C21H25NO10/c1-22(30)20-18(28)17(27)19(29)21(32-20)31-12-8-14(25)16(15(26)9-12)13(24)7-4-10-2-5-11(23)6-3-10/h2-3,5-6,8-9,17-21,23,25-30H,4,7H2,1H3
• InChIKey: XZKKZBOGINLTRM-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 180.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	451.43
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-[hydroxy(methyl)amino]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one?

The IUPAC name of 1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-[hydroxy(methyl)amino]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one (CID 123688283) is 1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-[hydroxy(methyl)amino]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one.

What is the SMILES notation for 1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-[hydroxy(methyl)amino]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one?

The canonical SMILES for 1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-[hydroxy(methyl)amino]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one is CN(O)C1OC(Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)C(O)C(O)C1O.

What is the InChIKey of 1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-[hydroxy(methyl)amino]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one?

The InChIKey is XZKKZBOGINLTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO10/c1-22(30)20-18(28)17(27)19(29)21(32-20)31-12-8-14(25)16(15(26)9-12)13(24)7-4-10-2-5-11(23)6-3-10/h2-3,5-6,8-9,17-21,23,25-30H,4,7H2,1H3.

What are the key properties of 1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-[hydroxy(methyl)amino]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one?

1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-[hydroxy(methyl)amino]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 451.43 g/mol, XLogP of 0.08, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-[hydroxy(methyl)amino]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 123688283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).