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

C22H20O12 — CID 11762528

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

(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 11762528) has the molecular formula C22H20O12 and a molecular weight of 476.39 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 11762528
• Molecular Formula: C22H20O12
• Molecular Weight: 476.39 g/mol
• Exact Mass: 476.10
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COc1ccccc1-c1cc(=O)c2c(O)c(O)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1
• InChI: InChI=1S/C22H20O12/c1-31-10-5-3-2-4-8(10)11-6-9(23)14-12(32-11)7-13(15(24)16(14)25)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22,24-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1
• InChIKey: IHCRARJDQDUJQU-SXFAUFNYSA-N
• XLogP: 0.15
• TPSA: 196.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	476.39
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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)-6-[5,6-dihydroxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 11762528) is (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1ccccc1-c1cc(=O)c2c(O)c(O)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1.

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

The InChIKey is IHCRARJDQDUJQU-SXFAUFNYSA-N. The full InChI is InChI=1S/C22H20O12/c1-31-10-5-3-2-4-8(10)11-6-9(23)14-12(32-11)7-13(15(24)16(14)25)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22,24-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1.

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

(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 476.39 g/mol, XLogP of 0.15, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 11762528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).