(2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

C23H20O14 — CID 162856004

About (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 162856004) has the molecular formula C23H20O14 and a molecular weight of 520.40 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 162856004
• Molecular Formula: C23H20O14
• Molecular Weight: 520.40 g/mol
• Exact Mass: 520.09
• IUPAC Name: (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)O[C@H]1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C23H20O14/c1-7(24)34-21-17(31)16(30)20(22(32)33)37-23(21)36-19-15(29)14-12(28)5-9(25)6-13(14)35-18(19)8-2-3-10(26)11(27)4-8/h2-6,16-17,20-21,23,25-28,30-31H,1H3,(H,32,33)/t16-,17-,20-,21+,23+/m0/s1
• InChIKey: IRLKNLPAYWYZDV-PSOAEZCFSA-N
• XLogP: 0.12
• TPSA: 233.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	520.40
LogP ≤ 5	0.12
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 (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 162856004) is (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is CC(=O)O[C@H]1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is IRLKNLPAYWYZDV-PSOAEZCFSA-N. The full InChI is InChI=1S/C23H20O14/c1-7(24)34-21-17(31)16(30)20(22(32)33)37-23(21)36-19-15(29)14-12(28)5-9(25)6-13(14)35-18(19)8-2-3-10(26)11(27)4-8/h2-6,16-17,20-21,23,25-28,30-31H,1H3,(H,32,33)/t16-,17-,20-,21+,23+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 520.40 g/mol, XLogP of 0.12, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162856004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).