[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

C23H22O12 — CID 14681461

About [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 14681461) has the molecular formula C23H22O12 and a molecular weight of 490.42 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• PubChem CID: 14681461
• Molecular Formula: C23H22O12
• Molecular Weight: 490.42 g/mol
• Exact Mass: 490.11
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
• InChI: InChI=1S/C23H22O12/c1-8(25)33-23-20(32)19(31)16(7-24)35-22(23)18-13(29)5-12(28)17-14(30)6-15(34-21(17)18)9-2-3-10(26)11(27)4-9/h2-6,16,19-20,22-24,26-29,31-32H,7H2,1H3/t16-,19-,20+,22+,23-/m1/s1
• InChIKey: BUWALTSLLYTARL-MMAASCIUSA-N
• XLogP: 0.37
• TPSA: 207.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	490.42
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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 [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (CID 14681461) is [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12.

What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The InChIKey is BUWALTSLLYTARL-MMAASCIUSA-N. The full InChI is InChI=1S/C23H22O12/c1-8(25)33-23-20(32)19(31)16(7-24)35-22(23)18-13(29)5-12(28)17-14(30)6-15(34-21(17)18)9-2-3-10(26)11(27)4-9/h2-6,16,19-20,22-24,26-29,31-32H,7H2,1H3/t16-,19-,20+,22+,23-/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 490.42 g/mol, XLogP of 0.37, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 14681461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).