3-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-7-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-5-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid

C39H38O20 — CID 163196075

About 3-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-7-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-5-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid

3-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-7-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-5-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid (PubChem CID 163196075) has the molecular formula C39H38O20 and a molecular weight of 826.71 g/mol. Its IUPAC name is 3-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-7-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-5-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-7-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-5-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid
• PubChem CID: 163196075
• Molecular Formula: C39H38O20
• Molecular Weight: 826.71 g/mol
• Exact Mass: 826.20
• IUPAC Name: 3-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-7-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-5-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)OC1C(CO)OC(Oc2cc(=O)cc3oc(-c4ccc(O)cc4)c(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)cc2-3)C(O)C1O
• InChI: InChI=1S/C39H38O20/c40-15-26-37(59-30(47)14-28(44)45)33(50)35(52)39(57-26)55-24-12-21(43)11-23-22(24)13-25(36(54-23)18-4-8-20(42)9-5-18)56-38-34(51)32(49)31(48)27(58-38)16-53-29(46)10-3-17-1-6-19(41)7-2-17/h1-13,26-27,31-35,37-42,48-52H,14-16H2,(H,44,45)
• InChIKey: ZJPYPMZDAYPZTD-UHFFFAOYSA-N
• XLogP: -0.53
• TPSA: 318.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.71
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	9
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-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-7-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-5-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid?

The IUPAC name of 3-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-7-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-5-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid (CID 163196075) is 3-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-7-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-5-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid.

What is the SMILES notation for 3-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-7-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-5-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid?

The canonical SMILES for 3-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-7-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-5-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid is O=C(O)CC(=O)OC1C(CO)OC(Oc2cc(=O)cc3oc(-c4ccc(O)cc4)c(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)cc2-3)C(O)C1O.

What is the InChIKey of 3-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-7-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-5-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid?

The InChIKey is ZJPYPMZDAYPZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38O20/c40-15-26-37(59-30(47)14-28(44)45)33(50)35(52)39(57-26)55-24-12-21(43)11-23-22(24)13-25(36(54-23)18-4-8-20(42)9-5-18)56-38-34(51)32(49)31(48)27(58-38)16-53-29(46)10-3-17-1-6-19(41)7-2-17/h1-13,26-27,31-35,37-42,48-52H,14-16H2,(H,44,45).

What are the key properties of 3-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-7-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-5-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid?

3-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-7-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-5-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid has a molecular weight of 826.71 g/mol, XLogP of -0.53, 13 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-7-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-5-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 163196075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).