[6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

C48H59O28+ — CID 163164127

About [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

[6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate (PubChem CID 163164127) has the molecular formula C48H59O28+ and a molecular weight of 1083.97 g/mol. Its IUPAC name is [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• PubChem CID: 163164127
• Molecular Formula: C48H59O28+
• Molecular Weight: 1083.97 g/mol
• Exact Mass: 1083.32
• IUPAC Name: [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1)OCC1OC(OC2C(OC3=Cc4c(OC5OC(CO)C(O)C(O)C5O)cc(O)cc4[OH+]C3c3ccc(O)cc3)OC(CO)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C48H58O28/c49-13-27-32(56)36(60)40(64)45(72-27)69-24-11-20(53)10-23-21(24)12-26(43(68-23)18-3-5-19(52)6-4-18)71-48-44(39(63)34(58)29(15-51)74-48)76-47-42(66)38(62)35(59)30(75-47)16-67-31(55)8-2-17-1-7-22(54)25(9-17)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-54,56-66H,13-16H2/p+1
• InChIKey: SBRPBHVRGXYFMD-UHFFFAOYSA-O
• XLogP: -5.60
• TPSA: 456.85 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.97
LogP ≤ 5	-5.60
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'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-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The IUPAC name of [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate (CID 163164127) is [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.

What is the SMILES notation for [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The canonical SMILES for [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate is O=C(C=Cc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1)OCC1OC(OC2C(OC3=Cc4c(OC5OC(CO)C(O)C(O)C5O)cc(O)cc4[OH+]C3c3ccc(O)cc3)OC(CO)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The InChIKey is SBRPBHVRGXYFMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H58O28/c49-13-27-32(56)36(60)40(64)45(72-27)69-24-11-20(53)10-23-21(24)12-26(43(68-23)18-3-5-19(52)6-4-18)71-48-44(39(63)34(58)29(15-51)74-48)76-47-42(66)38(62)35(59)30(75-47)16-67-31(55)8-2-17-1-7-22(54)25(9-17)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-54,56-66H,13-16H2/p+1.

What are the key properties of [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

[6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate has a molecular weight of 1083.97 g/mol, XLogP of -5.60, 16 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 163164127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).