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

C39H40O22 — CID 163132500

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

3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid (PubChem CID 163132500) has the molecular formula C39H40O22 and a molecular weight of 860.73 g/mol. Its IUPAC name is 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-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-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• PubChem CID: 163132500
• Molecular Formula: C39H40O22
• Molecular Weight: 860.73 g/mol
• Exact Mass: 860.20
• IUPAC Name: 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-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(c2cc(O)c(O)c(O)c2)O3)C(O)C(O)C1O
• InChI: InChI=1S/C39H40O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-43,48-54H,12-14H2,(H,44,45)
• InChIKey: GRGAFKYEVNCDCJ-UHFFFAOYSA-N
• XLogP: -1.03
• TPSA: 358.58 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.73
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-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-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid (CID 163132500) is 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-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-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-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-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-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(c2cc(O)c(O)c(O)c2)O3)C(O)C(O)C1O.

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

The InChIKey is GRGAFKYEVNCDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-43,48-54H,12-14H2,(H,44,45).

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

3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid has a molecular weight of 860.73 g/mol, XLogP of -1.03, 13 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 163132500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).