[6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C36H37O19+ — CID 74976959

About [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

[6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 74976959) has the molecular formula C36H37O19+ and a molecular weight of 773.67 g/mol. Its IUPAC name is [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 74976959
• Molecular Formula: C36H37O19+
• Molecular Weight: 773.67 g/mol
• Exact Mass: 773.19
• IUPAC Name: [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(Oc2cc(-c3[o+]c4cc(O)cc(O)c4cc3OC3OC(CO)C(O)C(O)C3O)ccc2O)C(O)C(O)C1O
• InChI: InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)36(54-25)53-24-11-17-20(41)9-16(38)10-22(17)51-34(24)15-3-5-19(40)23(8-15)52-35-33(49)31(47)29(45)26(55-35)13-50-27(43)6-2-14-1-4-18(39)21(42)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1
• InChIKey: SZGVCMJTPZUJJY-UHFFFAOYSA-O
• XLogP: -0.47
• TPSA: 317.28 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.67
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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 [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 74976959) is [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(Oc2cc(-c3[o+]c4cc(O)cc(O)c4cc3OC3OC(CO)C(O)C(O)C3O)ccc2O)C(O)C(O)C1O.

What is the InChIKey of [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is SZGVCMJTPZUJJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)36(54-25)53-24-11-17-20(41)9-16(38)10-22(17)51-34(24)15-3-5-19(40)23(8-15)52-35-33(49)31(47)29(45)26(55-35)13-50-27(43)6-2-14-1-4-18(39)21(42)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1.

What are the key properties of [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 773.67 g/mol, XLogP of -0.47, 10 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 74976959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).