[4,5-diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate

C33H36O19 — CID 162966683

About [4,5-diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate

[4,5-diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate (PubChem CID 162966683) has the molecular formula C33H36O19 and a molecular weight of 736.63 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [4,5-diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
• PubChem CID: 162966683
• Molecular Formula: C33H36O19
• Molecular Weight: 736.63 g/mol
• Exact Mass: 736.19
• IUPAC Name: [4,5-diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
• SMILES: CC(=O)OC1C(C)OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C33H36O19/c1-11-27(47-12(2)34)30(48-13(3)35)31(49-14(4)36)33(46-11)45-10-21-23(41)25(43)26(44)32(51-21)52-29-24(42)22-19(40)8-16(37)9-20(22)50-28(29)15-5-6-17(38)18(39)7-15/h5-9,11,21,23,25-27,30-33,37-41,43-44H,10H2,1-4H3
• InChIKey: YAKTXSHIHZXYIW-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 287.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.63
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate?

The IUPAC name of [4,5-diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate (CID 162966683) is [4,5-diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [4,5-diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate?

The canonical SMILES for [4,5-diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate is CC(=O)OC1C(C)OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [4,5-diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate?

The InChIKey is YAKTXSHIHZXYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O19/c1-11-27(47-12(2)34)30(48-13(3)35)31(49-14(4)36)33(46-11)45-10-21-23(41)25(43)26(44)32(51-21)52-29-24(42)22-19(40)8-16(37)9-20(22)50-28(29)15-5-6-17(38)18(39)7-15/h5-9,11,21,23,25-27,30-33,37-41,43-44H,10H2,1-4H3.

What are the key properties of [4,5-diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate?

[4,5-diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate has a molecular weight of 736.63 g/mol, XLogP of 0.03, 9 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 162966683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).