[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

C38H40O18 — CID 162948277

About [3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 162948277) has the molecular formula C38H40O18 and a molecular weight of 784.72 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 162948277
• Molecular Formula: C38H40O18
• Molecular Weight: 784.72 g/mol
• Exact Mass: 784.22
• IUPAC Name: [3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCC2OC(Oc3cc4oc(-c5ccc(O)cc5)cc(=O)c4cc3C3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)cc(OC)c1O
• InChI: InChI=1S/C38H40O18/c1-50-25-9-16(10-26(51-2)30(25)43)3-8-29(42)52-15-28-32(45)34(47)36(49)38(56-28)55-24-13-23-19(21(41)12-22(53-23)17-4-6-18(40)7-5-17)11-20(24)37-35(48)33(46)31(44)27(14-39)54-37/h3-13,27-28,31-40,43-49H,14-15H2,1-2H3
• InChIKey: FCGKCSCEDISIQH-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 284.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.72
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 162948277) is [3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC2OC(Oc3cc4oc(-c5ccc(O)cc5)cc(=O)c4cc3C3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)cc(OC)c1O.

What is the InChIKey of [3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The InChIKey is FCGKCSCEDISIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O18/c1-50-25-9-16(10-26(51-2)30(25)43)3-8-29(42)52-15-28-32(45)34(47)36(49)38(56-28)55-24-13-23-19(21(41)12-22(53-23)17-4-6-18(40)7-5-17)11-20(24)37-35(48)33(46)31(44)27(14-39)54-37/h3-13,27-28,31-40,43-49H,14-15H2,1-2H3.

What are the key properties of [3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 784.72 g/mol, XLogP of -0.15, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162948277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).