[4-acetyloxy-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-5-hydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C32H28O13 — CID 85356172

About [4-acetyloxy-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-5-hydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[4-acetyloxy-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-5-hydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 85356172) has the molecular formula C32H28O13 and a molecular weight of 620.56 g/mol. Its IUPAC name is [4-acetyloxy-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-5-hydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-acetyloxy-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-5-hydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 85356172
• Molecular Formula: C32H28O13
• Molecular Weight: 620.56 g/mol
• Exact Mass: 620.15
• IUPAC Name: [4-acetyloxy-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-5-hydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CC(=O)OC1C(O)C(C)OC(Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)C1OC(=O)C=Cc1ccc(O)cc1
• InChI: InChI=1S/C32H28O13/c1-15-29(40)30(42-16(2)33)31(45-27(39)10-5-17-3-7-19(34)8-4-17)32(41-15)44-25-11-18(6-9-21(25)36)24-14-23(38)28-22(37)12-20(35)13-26(28)43-24/h3-15,29-32,34-37,40H,1-2H3
• InChIKey: SJQRDMUOSJYDSZ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 202.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.56
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-5-hydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [4-acetyloxy-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-5-hydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 85356172) is [4-acetyloxy-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-5-hydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [4-acetyloxy-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-5-hydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [4-acetyloxy-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-5-hydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is CC(=O)OC1C(O)C(C)OC(Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)C1OC(=O)C=Cc1ccc(O)cc1.

What is the InChIKey of [4-acetyloxy-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-5-hydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is SJQRDMUOSJYDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O13/c1-15-29(40)30(42-16(2)33)31(45-27(39)10-5-17-3-7-19(34)8-4-17)32(41-15)44-25-11-18(6-9-21(25)36)24-14-23(38)28-22(37)12-20(35)13-26(28)43-24/h3-15,29-32,34-37,40H,1-2H3.

What are the key properties of [4-acetyloxy-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-5-hydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

[4-acetyloxy-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-5-hydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 620.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-5-hydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 85356172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).