1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one

C22H26O11 — CID 163469369

About 1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one

1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one (PubChem CID 163469369) has the molecular formula C22H26O11 and a molecular weight of 466.44 g/mol. Its IUPAC name is 1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one
• PubChem CID: 163469369
• Molecular Formula: C22H26O11
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.15
• IUPAC Name: 1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one
• SMILES: COC1C(CO)OC(c2c(O)cc(O)c(C(=O)CCc3ccc(O)c(O)c3)c2O)C(O)C1O
• InChI: InChI=1S/C22H26O11/c1-32-21-15(8-23)33-22(20(31)19(21)30)17-14(28)7-13(27)16(18(17)29)11(25)5-3-9-2-4-10(24)12(26)6-9/h2,4,6-7,15,19-24,26-31H,3,5,8H2,1H3
• InChIKey: BVHLOOLYKTYNLI-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 197.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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 1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one?

The IUPAC name of 1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one (CID 163469369) is 1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one.

What is the SMILES notation for 1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one?

The canonical SMILES for 1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one is COC1C(CO)OC(c2c(O)cc(O)c(C(=O)CCc3ccc(O)c(O)c3)c2O)C(O)C1O.

What is the InChIKey of 1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one?

The InChIKey is BVHLOOLYKTYNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O11/c1-32-21-15(8-23)33-22(20(31)19(21)30)17-14(28)7-13(27)16(18(17)29)11(25)5-3-9-2-4-10(24)12(26)6-9/h2,4,6-7,15,19-24,26-31H,3,5,8H2,1H3.

What are the key properties of 1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one?

1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one has a molecular weight of 466.44 g/mol, XLogP of 0.20, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one is sourced from PubChem (CID 163469369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).