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

C39H46O22 — CID 163002994

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

[6-[3,5-diacetyloxy-2-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate (PubChem CID 163002994) has the molecular formula C39H46O22 and a molecular weight of 866.77 g/mol. Its IUPAC name is [6-[3,5-diacetyloxy-2-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [6-[3,5-diacetyloxy-2-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
• PubChem CID: 163002994
• Molecular Formula: C39H46O22
• Molecular Weight: 866.77 g/mol
• Exact Mass: 866.25
• IUPAC Name: [6-[3,5-diacetyloxy-2-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
• SMILES: CC(=O)OC1C(C)OC(OC2C(OC(C)=O)C(C)OC(OCC3OC(Oc4c(-c5ccc(O)cc5)oc5cc(O)cc(O)c5c4=O)C(O)C(O)C3O)C2OC(C)=O)C(O)C1O
• InChI: InChI=1S/C39H46O22/c1-13-31(55-15(3)40)28(49)30(51)37(53-13)61-35-32(56-16(4)41)14(2)54-39(36(35)57-17(5)42)52-12-23-25(46)27(48)29(50)38(59-23)60-34-26(47)24-21(45)10-20(44)11-22(24)58-33(34)18-6-8-19(43)9-7-18/h6-11,13-14,23,25,27-32,35-39,43-46,48-51H,12H2,1-5H3
• InChIKey: ATLFRUTZDSDIAX-UHFFFAOYSA-N
• XLogP: -0.83
• TPSA: 326.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.77
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [6-[3,5-diacetyloxy-2-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate (CID 163002994) is [6-[3,5-diacetyloxy-2-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate.

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

The canonical SMILES for [6-[3,5-diacetyloxy-2-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate is CC(=O)OC1C(C)OC(OC2C(OC(C)=O)C(C)OC(OCC3OC(Oc4c(-c5ccc(O)cc5)oc5cc(O)cc(O)c5c4=O)C(O)C(O)C3O)C2OC(C)=O)C(O)C1O.

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

The InChIKey is ATLFRUTZDSDIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O22/c1-13-31(55-15(3)40)28(49)30(51)37(53-13)61-35-32(56-16(4)41)14(2)54-39(36(35)57-17(5)42)52-12-23-25(46)27(48)29(50)38(59-23)60-34-26(47)24-21(45)10-20(44)11-22(24)58-33(34)18-6-8-19(43)9-7-18/h6-11,13-14,23,25,27-32,35-39,43-46,48-51H,12H2,1-5H3.

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

[6-[3,5-diacetyloxy-2-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 866.77 g/mol, XLogP of -0.83, 11 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3,5-diacetyloxy-2-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 163002994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).