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

C31H28O14 — CID 75251374

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

[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 75251374) has the molecular formula C31H28O14 and a molecular weight of 624.55 g/mol. Its IUPAC name is [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 75251374
• Molecular Formula: C31H28O14
• Molecular Weight: 624.55 g/mol
• Exact Mass: 624.15
• IUPAC Name: [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OC2C(O)C(C)OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C2O)ccc1O
• InChI: InChI=1S/C31H28O14/c1-13-25(38)29(44-23(37)8-4-14-3-6-18(34)21(9-14)41-2)27(40)31(42-13)45-30-26(39)24-20(36)11-16(32)12-22(24)43-28(30)15-5-7-17(33)19(35)10-15/h3-13,25,27,29,31-36,38,40H,1-2H3
• InChIKey: HSIKRZUIGSVYSG-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 225.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.55
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	7
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 [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 75251374) is [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

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

The canonical SMILES for [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC2C(O)C(C)OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C2O)ccc1O.

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

The InChIKey is HSIKRZUIGSVYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O14/c1-13-25(38)29(44-23(37)8-4-14-3-6-18(34)21(9-14)41-2)27(40)31(42-13)45-30-26(39)24-20(36)11-16(32)12-22(24)43-28(30)15-5-7-17(33)19(35)10-15/h3-13,25,27,29,31-36,38,40H,1-2H3.

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

[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 624.55 g/mol, XLogP of 2.47, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 75251374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).