[3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

C44H48O23 — CID 4015509

About [3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

[3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 4015509) has the molecular formula C44H48O23 and a molecular weight of 944.84 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 4015509
• Molecular Formula: C44H48O23
• Molecular Weight: 944.84 g/mol
• Exact Mass: 944.26
• IUPAC Name: [3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
• SMILES: COc1cc(OC(C)=O)c2c(=O)c(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC3OC(C)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(-c3ccc(OC(C)=O)cc3)oc2c1
• InChI: InChI=1S/C44H48O23/c1-18-35(59-22(5)48)39(61-24(7)50)41(63-26(9)52)43(56-18)67-42-40(62-25(8)51)37(60-23(6)49)32(17-55-19(2)45)65-44(42)66-38-34(53)33-30(58-21(4)47)15-29(54-10)16-31(33)64-36(38)27-11-13-28(14-12-27)57-20(3)46/h11-16,18,32,35,37,39-44H,17H2,1-10H3
• InChIKey: QDZRUHCGEVYBFD-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 286.76 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.84
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate (CID 4015509) is [3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate is COc1cc(OC(C)=O)c2c(=O)c(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC3OC(C)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(-c3ccc(OC(C)=O)cc3)oc2c1.

What is the InChIKey of [3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?

The InChIKey is QDZRUHCGEVYBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48O23/c1-18-35(59-22(5)48)39(61-24(7)50)41(63-26(9)52)43(56-18)67-42-40(62-25(8)51)37(60-23(6)49)32(17-55-19(2)45)65-44(42)66-38-34(53)33-30(58-21(4)47)15-29(54-10)16-31(33)64-36(38)27-11-13-28(14-12-27)57-20(3)46/h11-16,18,32,35,37,39-44H,17H2,1-10H3.

What are the key properties of [3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?

[3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 944.84 g/mol, XLogP of 2.77, 15 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 4015509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).