3-[[(3S,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C24H25O14+ — CID 163124732

About 3-[[(3S,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(3S,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 163124732) has the molecular formula C24H25O14+ and a molecular weight of 537.45 g/mol. Its IUPAC name is 3-[[(3S,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(3S,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 163124732
• Molecular Formula: C24H25O14+
• Molecular Weight: 537.45 g/mol
• Exact Mass: 537.12
• IUPAC Name: 3-[[(3S,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)OCC1O[C@@H](OC2=Cc3c(O)cc(O)cc3[OH+]C2c2ccc(O)c(O)c2)C(O)C(O)[C@@H]1O
• InChI: InChI=1S/C24H24O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-28,32-34H,7-8H2,(H,29,30)/p+1/t17?,20-,21?,22?,23?,24-/m1/s1
• InChIKey: CVTMLIMCRKONKR-YCUVXWQYSA-O
• XLogP: -0.31
• TPSA: 236.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	537.45
LogP ≤ 5	-0.31
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(3S,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 163124732) is 3-[[(3S,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(3S,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(3S,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OCC1O[C@@H](OC2=Cc3c(O)cc(O)cc3[OH+]C2c2ccc(O)c(O)c2)C(O)C(O)[C@@H]1O.

What is the InChIKey of 3-[[(3S,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is CVTMLIMCRKONKR-YCUVXWQYSA-O. The full InChI is InChI=1S/C24H24O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-28,32-34H,7-8H2,(H,29,30)/p+1/t17?,20-,21?,22?,23?,24-/m1/s1.

What are the key properties of 3-[[(3S,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(3S,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 537.45 g/mol, XLogP of -0.31, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163124732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).