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

C25H24O14 — CID 74978156

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

[4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 74978156) has the molecular formula C25H24O14 and a molecular weight of 548.45 g/mol. Its IUPAC name is [4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 74978156
• Molecular Formula: C25H24O14
• Molecular Weight: 548.45 g/mol
• Exact Mass: 548.12
• IUPAC Name: [4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(OC(C)=O)C1O
• InChI: InChI=1S/C25H24O14/c1-9(26)35-8-17-19(32)23(36-10(2)27)21(34)25(38-17)39-24-20(33)18-15(31)6-12(28)7-16(18)37-22(24)11-3-4-13(29)14(30)5-11/h3-7,17,19,21,23,25,28-32,34H,8H2,1-2H3
• InChIKey: BLCDUEDQDVPFKV-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 222.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl acetate (CID 74978156) is [4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(OC(C)=O)C1O.

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

The InChIKey is BLCDUEDQDVPFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O14/c1-9(26)35-8-17-19(32)23(36-10(2)27)21(34)25(38-17)39-24-20(33)18-15(31)6-12(28)7-16(18)37-22(24)11-3-4-13(29)14(30)5-11/h3-7,17,19,21,23,25,28-32,34H,8H2,1-2H3.

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

[4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl acetate has a molecular weight of 548.45 g/mol, XLogP of 0.60, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 74978156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).