[6-[6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C31H34O19 — CID 74977922

About [6-[6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[6-[6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 74977922) has the molecular formula C31H34O19 and a molecular weight of 710.59 g/mol. Its IUPAC name is [6-[6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [6-[6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 74977922
• Molecular Formula: C31H34O19
• Molecular Weight: 710.59 g/mol
• Exact Mass: 710.17
• IUPAC Name: [6-[6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3O)OC(COC(C)=O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C31H34O19/c1-10(32)44-8-19-22(38)25(41)27(43)30(48-19)50-29-26(42)23(39)20(9-45-11(2)33)49-31(29)47-18-7-16(37)21-15(36)6-17(46-28(21)24(18)40)12-3-4-13(34)14(35)5-12/h3-7,19-20,22-23,25-27,29-31,34-35,37-43H,8-9H2,1-2H3
• InChIKey: FTPMODVTXJGVCJ-UHFFFAOYSA-N
• XLogP: -1.57
• TPSA: 301.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.59
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [6-[6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 74977922) is [6-[6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [6-[6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [6-[6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3O)OC(COC(C)=O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [6-[6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The InChIKey is FTPMODVTXJGVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O19/c1-10(32)44-8-19-22(38)25(41)27(43)30(48-19)50-29-26(42)23(39)20(9-45-11(2)33)49-31(29)47-18-7-16(37)21-15(36)6-17(46-28(21)24(18)40)12-3-4-13(34)14(35)5-12/h3-7,19-20,22-23,25-27,29-31,34-35,37-43H,8-9H2,1-2H3.

What are the key properties of [6-[6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

[6-[6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 710.59 g/mol, XLogP of -1.57, 9 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 74977922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).