5-[3-[[4-carboxyoxy-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

C58H61O37+ — CID 163154324

About 5-[3-[[4-carboxyoxy-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

5-[3-[[4-carboxyoxy-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 163154324) has the molecular formula C58H61O37+ and a molecular weight of 1350.09 g/mol. Its IUPAC name is 5-[3-[[4-carboxyoxy-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[[4-carboxyoxy-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 163154324
• Molecular Formula: C58H61O37+
• Molecular Weight: 1350.09 g/mol
• Exact Mass: 1349.29
• IUPAC Name: 5-[3-[[4-carboxyoxy-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)OC1C(O)C(COC(=O)CC(=O)OC2C(Oc3cc(O)c4c(=O)c(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)c(-c5ccc(O)cc5)oc4c3)OC(C(=O)O)C(O)C2O)OC(OC2=C(c3ccc(O)c(O)c3)[OH+]C3C=C(O)C=C(O)C3=C2)C1O
• InChI: InChI=1S/C58H60O37/c59-14-30-36(69)40(73)44(77)54(88-30)94-52-41(74)37(70)31(15-60)89-57(52)92-49-39(72)35-26(66)10-21(11-28(35)86-47(49)17-1-4-19(61)5-2-17)84-56-51(43(76)42(75)50(93-56)53(79)80)91-34(68)13-33(67)83-16-32-38(71)48(95-58(81)82)45(78)55(90-32)87-29-12-22-24(64)8-20(62)9-27(22)85-46(29)18-3-6-23(63)25(65)7-18/h1-12,27,30-32,36-38,40-45,48,50-52,54-57,59-66,69-71,73-78H,13-16H2,(H,79,80)(H,81,82)/p+1
• InChIKey: ONGIWMQCXOSQLR-UHFFFAOYSA-O
• XLogP: -4.33
• TPSA: 597.19 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 34
• Rotatable Bonds: 19
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.09
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 5-[3-[[4-carboxyoxy-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of 5-[3-[[4-carboxyoxy-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 163154324) is 5-[3-[[4-carboxyoxy-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 5-[3-[[4-carboxyoxy-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 5-[3-[[4-carboxyoxy-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is O=C(O)OC1C(O)C(COC(=O)CC(=O)OC2C(Oc3cc(O)c4c(=O)c(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)c(-c5ccc(O)cc5)oc4c3)OC(C(=O)O)C(O)C2O)OC(OC2=C(c3ccc(O)c(O)c3)[OH+]C3C=C(O)C=C(O)C3=C2)C1O.

What is the InChIKey of 5-[3-[[4-carboxyoxy-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is ONGIWMQCXOSQLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H60O37/c59-14-30-36(69)40(73)44(77)54(88-30)94-52-41(74)37(70)31(15-60)89-57(52)92-49-39(72)35-26(66)10-21(11-28(35)86-47(49)17-1-4-19(61)5-2-17)84-56-51(43(76)42(75)50(93-56)53(79)80)91-34(68)13-33(67)83-16-32-38(71)48(95-58(81)82)45(78)55(90-32)87-29-12-22-24(64)8-20(62)9-27(22)85-46(29)18-3-6-23(63)25(65)7-18/h1-12,27,30-32,36-38,40-45,48,50-52,54-57,59-66,69-71,73-78H,13-16H2,(H,79,80)(H,81,82)/p+1.

What are the key properties of 5-[3-[[4-carboxyoxy-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

5-[3-[[4-carboxyoxy-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1350.09 g/mol, XLogP of -4.33, 19 rotatable bonds, 19 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[4-carboxyoxy-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163154324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).