3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one

C22H22O11 — CID 71027937

About 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one

3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one (PubChem CID 71027937) has the molecular formula C22H22O11 and a molecular weight of 462.41 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one.

Molecular Properties

• Compound Name: 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one
• PubChem CID: 71027937
• Molecular Formula: C22H22O11
• Molecular Weight: 462.41 g/mol
• Exact Mass: 462.12
• IUPAC Name: 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one
• SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c21
• InChI: InChI=1S/C22H22O11/c23-7-15-17(28)19(30)20(31)22(32-15)33-21-11(8-1-2-12(25)13(26)5-8)4-9-3-10(24)6-14(27)16(9)18(21)29/h1-3,5-6,15,17,19-20,22-28,30-31H,4,7H2
• InChIKey: IAZZHIDTQGYBOW-UHFFFAOYSA-N
• XLogP: -0.52
• TPSA: 197.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	462.41
LogP ≤ 5	-0.52
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 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one?

The IUPAC name of 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one (CID 71027937) is 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one.

What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one?

The canonical SMILES for 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one is O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c21.

What is the InChIKey of 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one?

The InChIKey is IAZZHIDTQGYBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O11/c23-7-15-17(28)19(30)20(31)22(32-15)33-21-11(8-1-2-12(25)13(26)5-8)4-9-3-10(24)6-14(27)16(9)18(21)29/h1-3,5-6,15,17,19-20,22-28,30-31H,4,7H2.

What are the key properties of 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one?

3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one has a molecular weight of 462.41 g/mol, XLogP of -0.52, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one is sourced from PubChem (CID 71027937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).