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

C23H22O13 — CID 162967860

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

[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 162967860) has the molecular formula C23H22O13 and a molecular weight of 506.42 g/mol. Its IUPAC name is [6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
• PubChem CID: 162967860
• Molecular Formula: C23H22O13
• Molecular Weight: 506.42 g/mol
• Exact Mass: 506.11
• IUPAC Name: [6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
• SMILES: CC(=O)OC1C(CO)OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C1O
• InChI: InChI=1S/C23H22O13/c1-8(25)33-21-15(7-24)35-23(19(32)18(21)31)36-22-17(30)16-13(29)5-10(26)6-14(16)34-20(22)9-2-3-11(27)12(28)4-9/h2-6,15,18-19,21,23-24,26-29,31-32H,7H2,1H3
• InChIKey: LLSAAPRUQVSWCH-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 216.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	506.42
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate (CID 162967860) is [6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate.

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

The canonical SMILES for [6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)OC1C(CO)OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C1O.

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

The InChIKey is LLSAAPRUQVSWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O13/c1-8(25)33-21-15(7-24)35-23(19(32)18(21)31)36-22-17(30)16-13(29)5-10(26)6-14(16)34-20(22)9-2-3-11(27)12(28)4-9/h2-6,15,18-19,21,23-24,26-29,31-32H,7H2,1H3.

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

[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 506.42 g/mol, XLogP of 0.03, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 162967860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).