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

C24H22O15 — CID 10120048

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

3-[(2R,3S,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-oxopropanoic acid (PubChem CID 10120048) has the molecular formula C24H22O15 and a molecular weight of 550.43 g/mol. Its IUPAC name is 3-[(2R,3S,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,3S,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-oxopropanoic acid
• PubChem CID: 10120048
• Molecular Formula: C24H22O15
• Molecular Weight: 550.43 g/mol
• Exact Mass: 550.10
• IUPAC Name: 3-[(2R,3S,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)O[C@H]1[C@H](O)[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@@H](CO)[C@@H]1O
• InChI: InChI=1S/C24H22O15/c25-7-14-18(33)22(38-16(32)6-15(30)31)20(35)24(37-14)39-23-19(34)17-12(29)4-9(26)5-13(17)36-21(23)8-1-2-10(27)11(28)3-8/h1-5,14,18,20,22,24-29,33,35H,6-7H2,(H,30,31)/t14-,18-,20-,22+,24+/m0/s1
• InChIKey: AIABMDPMBOWBPK-VXYOJMPASA-N
• XLogP: -0.51
• TPSA: 253.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	550.43
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-oxopropanoic acid?

The IUPAC name of 3-[(2R,3S,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-oxopropanoic acid (CID 10120048) is 3-[(2R,3S,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-oxopropanoic acid.

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

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

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

The InChIKey is AIABMDPMBOWBPK-VXYOJMPASA-N. The full InChI is InChI=1S/C24H22O15/c25-7-14-18(33)22(38-16(32)6-15(30)31)20(35)24(37-14)39-23-19(34)17-12(29)4-9(26)5-13(17)36-21(23)8-1-2-10(27)11(28)3-8/h1-5,14,18,20,22,24-29,33,35H,6-7H2,(H,30,31)/t14-,18-,20-,22+,24+/m0/s1.

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

3-[(2R,3S,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-oxopropanoic acid has a molecular weight of 550.43 g/mol, XLogP of -0.51, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3S,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 10120048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).