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

C30H26O14 — CID 163046405

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

[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 163046405) has the molecular formula C30H26O14 and a molecular weight of 610.52 g/mol. Its IUPAC name is [6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 163046405
• Molecular Formula: C30H26O14
• Molecular Weight: 610.52 g/mol
• Exact Mass: 610.13
• IUPAC Name: [6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)OC1C(CO)OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)C(O)C1O
• InChI: InChI=1S/C30H26O14/c31-12-24-29(44-25(38)6-2-13-1-4-16(32)18(34)7-13)27(39)28(40)30(43-24)41-15-9-20(36)26-21(37)11-22(42-23(26)10-15)14-3-5-17(33)19(35)8-14/h1-11,24,27-36,39-40H,12H2
• InChIKey: YWFKRPGNXQGHPZ-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 236.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.52
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 163046405) is [6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)c(O)c1)OC1C(CO)OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)C(O)C1O.

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

The InChIKey is YWFKRPGNXQGHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O14/c31-12-24-29(44-25(38)6-2-13-1-4-16(32)18(34)7-13)27(39)28(40)30(43-24)41-15-9-20(36)26-21(37)11-22(42-23(26)10-15)14-3-5-17(33)19(35)8-14/h1-11,24,27-36,39-40H,12H2.

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

[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 610.52 g/mol, XLogP of 1.43, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163046405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).