[3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C52H57O27+ — CID 163165553

About [3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 163165553) has the molecular formula C52H57O27+ and a molecular weight of 1114.00 g/mol. Its IUPAC name is [3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 163165553
• Molecular Formula: C52H57O27+
• Molecular Weight: 1114.00 g/mol
• Exact Mass: 1113.31
• IUPAC Name: [3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCC2OC(OC3C(OC4=C(c5ccc(O)c(OC)c5)[OH+]C5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)OC(OC(=O)C=Cc4ccc(O)c(O)c4)C(O)C3O)C(O)C(O)C2O)ccc1O
• InChI: InChI=1S/C52H56O27/c1-69-32-14-22(4-9-27(32)56)5-11-37(59)71-20-36-40(62)42(64)45(67)50(76-36)78-48-43(65)46(68)51(77-38(60)12-6-21-3-8-26(55)29(58)13-21)79-52(48)74-34-18-25-30(72-47(34)23-7-10-28(57)33(15-23)70-2)16-24(54)17-31(25)73-49-44(66)41(63)39(61)35(19-53)75-49/h3-18,30,35-36,39-46,48-58,61-68H,19-20H2,1-2H3/p+1
• InChIKey: SORIKAJWLQGEAK-UHFFFAOYSA-O
• XLogP: -1.69
• TPSA: 422.46 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.00
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 163165553) is [3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC2OC(OC3C(OC4=C(c5ccc(O)c(OC)c5)[OH+]C5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)OC(OC(=O)C=Cc4ccc(O)c(O)c4)C(O)C3O)C(O)C(O)C2O)ccc1O.

What is the InChIKey of [3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is SORIKAJWLQGEAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H56O27/c1-69-32-14-22(4-9-27(32)56)5-11-37(59)71-20-36-40(62)42(64)45(67)50(76-36)78-48-43(65)46(68)51(77-38(60)12-6-21-3-8-26(55)29(58)13-21)79-52(48)74-34-18-25-30(72-47(34)23-7-10-28(57)33(15-23)70-2)16-24(54)17-31(25)73-49-44(66)41(63)39(61)35(19-53)75-49/h3-18,30,35-36,39-46,48-58,61-68H,19-20H2,1-2H3/p+1.

What are the key properties of [3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 1114.00 g/mol, XLogP of -1.69, 17 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163165553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).