[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)prop-2-enoate

C30H26O13 — CID 163073131

About [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)prop-2-enoate

[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163073131) has the molecular formula C30H26O13 and a molecular weight of 594.53 g/mol. Its IUPAC name is [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163073131
• Molecular Formula: C30H26O13
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.14
• IUPAC Name: [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)prop-2-enoate
• SMILES: C=C(C(=O)OC1C(CO)OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C1O)c1ccc(O)cc1
• InChI: InChI=1S/C30H26O13/c1-13(14-2-6-16(32)7-3-14)29(39)42-27-21(12-31)41-30(25(38)24(27)37)43-28-23(36)22-19(35)10-18(34)11-20(22)40-26(28)15-4-8-17(33)9-5-15/h2-11,21,24-25,27,30-35,37-38H,1,12H2
• InChIKey: DNJOJVLNFOIAOY-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 216.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	7
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 [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)prop-2-enoate (CID 163073131) is [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)prop-2-enoate is C=C(C(=O)OC1C(CO)OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C1O)c1ccc(O)cc1.

What is the InChIKey of [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is DNJOJVLNFOIAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O13/c1-13(14-2-6-16(32)7-3-14)29(39)42-27-21(12-31)41-30(25(38)24(27)37)43-28-23(36)22-19(35)10-18(34)11-20(22)40-26(28)15-4-8-17(33)9-5-15/h2-11,21,24-25,27,30-35,37-38H,1,12H2.

What are the key properties of [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)prop-2-enoate?

[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 594.53 g/mol, XLogP of 1.73, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163073131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).