[5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate

C25H24O13 — CID 14681456

About [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate

[5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 14681456) has the molecular formula C25H24O13 and a molecular weight of 532.45 g/mol. Its IUPAC name is [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 14681456
• Molecular Formula: C25H24O13
• Molecular Weight: 532.45 g/mol
• Exact Mass: 532.12
• IUPAC Name: [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)C(OC(C)=O)C(O)C1O
• InChI: InChI=1S/C25H24O13/c1-9(26)35-8-18-21(33)22(34)25(36-10(2)27)24(38-18)20-15(31)6-14(30)19-16(32)7-17(37-23(19)20)11-3-4-12(28)13(29)5-11/h3-7,18,21-22,24-25,28-31,33-34H,8H2,1-2H3
• InChIKey: IOPSQVHEVILLRN-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 213.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate (CID 14681456) is [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)C(OC(C)=O)C(O)C1O.

What is the InChIKey of [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate?

The InChIKey is IOPSQVHEVILLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O13/c1-9(26)35-8-18-21(33)22(34)25(36-10(2)27)24(38-18)20-15(31)6-14(30)19-16(32)7-17(37-23(19)20)11-3-4-12(28)13(29)5-11/h3-7,18,21-22,24-25,28-31,33-34H,8H2,1-2H3.

What are the key properties of [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate?

[5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate has a molecular weight of 532.45 g/mol, XLogP of 0.94, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 14681456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).