(2S,3S,4S,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid

C23H23NO12 — CID 162803944

About (2S,3S,4S,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid (PubChem CID 162803944) has the molecular formula C23H23NO12 and a molecular weight of 505.43 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid
• PubChem CID: 162803944
• Molecular Formula: C23H23NO12
• Molecular Weight: 505.43 g/mol
• Exact Mass: 505.12
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid
• SMILES: CNC[C@]1(C(=O)O)O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)C1O
• InChI: InChI=1S/C23H23NO12/c1-24-8-23(22(32)33)20(31)18(29)19(30)21(36-23)35-14-7-13-15(17(28)16(14)27)11(26)6-12(34-13)9-2-4-10(25)5-3-9/h2-7,18-21,24-25,27-31H,8H2,1H3,(H,32,33)/t18-,19-,20?,21-,23+/m1/s1
• InChIKey: NBOGUJGSWUASNQ-LGPXYNOGSA-N
• XLogP: -0.56
• TPSA: 219.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	505.43
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	8
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,3S,4S,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid (CID 162803944) is (2S,3S,4S,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid is CNC[C@]1(C(=O)O)O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)C1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid?

The InChIKey is NBOGUJGSWUASNQ-LGPXYNOGSA-N. The full InChI is InChI=1S/C23H23NO12/c1-24-8-23(22(32)33)20(31)18(29)19(30)21(36-23)35-14-7-13-15(17(28)16(14)27)11(26)6-12(34-13)9-2-4-10(25)5-3-9/h2-7,18-21,24-25,27-31H,8H2,1H3,(H,32,33)/t18-,19-,20?,21-,23+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid has a molecular weight of 505.43 g/mol, XLogP of -0.56, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 162803944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).