3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid

C39H40O20 — CID 163134751

About 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid (PubChem CID 163134751) has the molecular formula C39H40O20 and a molecular weight of 828.73 g/mol. Its IUPAC name is 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• PubChem CID: 163134751
• Molecular Formula: C39H40O20
• Molecular Weight: 828.73 g/mol
• Exact Mass: 828.21
• IUPAC Name: 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• SMILES: O=C(O)CC(=O)OCC1OC(Oc2cc(O)cc3c2C=C(OC2OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C2O)C(c2ccc(O)cc2)O3)C(O)C(O)C1O
• InChI: InChI=1S/C39H40O20/c40-19-6-1-17(2-7-19)3-10-29(45)53-15-26-31(47)34(50)36(52)39(59-26)57-25-13-22-23(55-37(25)18-4-8-20(41)9-5-18)11-21(42)12-24(22)56-38-35(51)33(49)32(48)27(58-38)16-54-30(46)14-28(43)44/h1-13,26-27,31-42,47-52H,14-16H2,(H,43,44)
• InChIKey: HNBRYHQUTUUPGO-UHFFFAOYSA-N
• XLogP: -0.44
• TPSA: 318.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.73
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid (CID 163134751) is 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid is O=C(O)CC(=O)OCC1OC(Oc2cc(O)cc3c2C=C(OC2OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C2O)C(c2ccc(O)cc2)O3)C(O)C(O)C1O.

What is the InChIKey of 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The InChIKey is HNBRYHQUTUUPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O20/c40-19-6-1-17(2-7-19)3-10-29(45)53-15-26-31(47)34(50)36(52)39(59-26)57-25-13-22-23(55-37(25)18-4-8-20(41)9-5-18)11-21(42)12-24(22)56-38-35(51)33(49)32(48)27(58-38)16-54-30(46)14-28(43)44/h1-13,26-27,31-42,47-52H,14-16H2,(H,43,44).

What are the key properties of 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid has a molecular weight of 828.73 g/mol, XLogP of -0.44, 13 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 163134751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).