[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate

C28H24O16 — CID 163088580

About [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate

[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 163088580) has the molecular formula C28H24O16 and a molecular weight of 616.48 g/mol. Its IUPAC name is [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 163088580
• Molecular Formula: C28H24O16
• Molecular Weight: 616.48 g/mol
• Exact Mass: 616.11
• IUPAC Name: [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(OC1C(Oc2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C28H24O16/c29-8-19-22(37)24(39)26(43-27(40)10-4-14(33)21(36)15(34)5-10)28(42-19)44-25-16(35)7-18-20(23(25)38)13(32)6-17(41-18)9-1-2-11(30)12(31)3-9/h1-7,19,22,24,26,28-31,33-39H,8H2
• InChIKey: XENUNNFVSWSATR-UHFFFAOYSA-N
• XLogP: 0.44
• TPSA: 277.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.48
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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 [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate (CID 163088580) is [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate is O=C(OC1C(Oc2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is XENUNNFVSWSATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O16/c29-8-19-22(37)24(39)26(43-27(40)10-4-14(33)21(36)15(34)5-10)28(42-19)44-25-16(35)7-18-20(23(25)38)13(32)6-17(41-18)9-1-2-11(30)12(31)3-9/h1-7,19,22,24,26,28-31,33-39H,8H2.

What are the key properties of [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate?

[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 616.48 g/mol, XLogP of 0.44, 6 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163088580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).