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

C46H50O25 — CID 3328849

About [3,4-diacetyloxy-6-[5-acetyloxy-2-(3,4-diacetyloxyphenyl)-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-(3,4-diacetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 3328849) has the molecular formula C46H50O25 and a molecular weight of 1002.88 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-[5-acetyloxy-2-(3,4-diacetyloxyphenyl)-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-(3,4-diacetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 3328849
• Molecular Formula: C46H50O25
• Molecular Weight: 1002.88 g/mol
• Exact Mass: 1002.26
• IUPAC Name: [3,4-diacetyloxy-6-[5-acetyloxy-2-(3,4-diacetyloxyphenyl)-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)c(OC(C)=O)c3)oc2c1
• InChI: InChI=1S/C46H50O25/c1-18-37(63-23(6)51)41(65-25(8)53)43(67-27(10)55)45(59-18)71-44-42(66-26(9)54)39(64-24(7)52)34(17-58-19(2)47)69-46(44)70-40-36(56)35-32(62-22(5)50)15-29(57-11)16-33(35)68-38(40)28-12-13-30(60-20(3)48)31(14-28)61-21(4)49/h12-16,18,34,37,39,41-46H,17H2,1-11H3
• InChIKey: UTAUENQDYHLYLW-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 313.06 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.88
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

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-(3,4-diacetyloxyphenyl)-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-(3,4-diacetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate (CID 3328849) is [3,4-diacetyloxy-6-[5-acetyloxy-2-(3,4-diacetyloxyphenyl)-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-(3,4-diacetyloxyphenyl)-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-(3,4-diacetyloxyphenyl)-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)c(OC(C)=O)c3)oc2c1.

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

The InChIKey is UTAUENQDYHLYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50O25/c1-18-37(63-23(6)51)41(65-25(8)53)43(67-27(10)55)45(59-18)71-44-42(66-26(9)54)39(64-24(7)52)34(17-58-19(2)47)69-46(44)70-40-36(56)35-32(62-22(5)50)15-29(57-11)16-33(35)68-38(40)28-12-13-30(60-20(3)48)31(14-28)61-21(4)49/h12-16,18,34,37,39,41-46H,17H2,1-11H3.

What are the key properties of [3,4-diacetyloxy-6-[5-acetyloxy-2-(3,4-diacetyloxyphenyl)-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-(3,4-diacetyloxyphenyl)-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 1002.88 g/mol, XLogP of 2.70, 16 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-6-[5-acetyloxy-2-(3,4-diacetyloxyphenyl)-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 3328849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).