[2-[2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

C43H50O24 — CID 163171959

About [2-[2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

[2-[2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 163171959) has the molecular formula C43H50O24 and a molecular weight of 950.85 g/mol. Its IUPAC name is [2-[2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 163171959
• Molecular Formula: C43H50O24
• Molecular Weight: 950.85 g/mol
• Exact Mass: 950.27
• IUPAC Name: [2-[2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OC2C(OC3C(OC4=Cc5c(cc(O)cc5OC5OC(CO)C(O)C(O)C5O)OC4c4ccc(O)c(O)c4)OC(CO)C(O)C3O)OCC(O)C2O)cc(OC)c1O
• InChI: InChI=1S/C43H50O24/c1-58-25-7-16(8-26(59-2)32(25)52)3-6-30(50)66-39-31(51)22(49)15-60-42(39)67-40-36(56)34(54)29(14-45)65-43(40)63-27-12-19-23(61-38(27)17-4-5-20(47)21(48)9-17)10-18(46)11-24(19)62-41-37(57)35(55)33(53)28(13-44)64-41/h3-12,22,28-29,31,33-49,51-57H,13-15H2,1-2H3
• InChIKey: VSJOYDIPBZEDDX-UHFFFAOYSA-N
• XLogP: -2.28
• TPSA: 372.36 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.85
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [2-[2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 163171959) is [2-[2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-[2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [2-[2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC2C(OC3C(OC4=Cc5c(cc(O)cc5OC5OC(CO)C(O)C(O)C5O)OC4c4ccc(O)c(O)c4)OC(CO)C(O)C3O)OCC(O)C2O)cc(OC)c1O.

What is the InChIKey of [2-[2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The InChIKey is VSJOYDIPBZEDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50O24/c1-58-25-7-16(8-26(59-2)32(25)52)3-6-30(50)66-39-31(51)22(49)15-60-42(39)67-40-36(56)34(54)29(14-45)65-43(40)63-27-12-19-23(61-38(27)17-4-5-20(47)21(48)9-17)10-18(46)11-24(19)62-41-37(57)35(55)33(53)28(13-44)64-41/h3-12,22,28-29,31,33-49,51-57H,13-15H2,1-2H3.

What are the key properties of [2-[2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

[2-[2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 950.85 g/mol, XLogP of -2.28, 14 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163171959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).