2-(3,4-dihydroxyphenyl)ethenyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

C23H24O11 — CID 78112548

About 2-(3,4-dihydroxyphenyl)ethenyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

2-(3,4-dihydroxyphenyl)ethenyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate (PubChem CID 78112548) has the molecular formula C23H24O11 and a molecular weight of 476.43 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)ethenyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)ethenyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• PubChem CID: 78112548
• Molecular Formula: C23H24O11
• Molecular Weight: 476.43 g/mol
• Exact Mass: 476.13
• IUPAC Name: 2-(3,4-dihydroxyphenyl)ethenyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1)OC=Cc1ccc(O)c(O)c1
• InChI: InChI=1S/C23H24O11/c24-11-18-20(29)21(30)22(31)23(34-18)33-17-10-12(2-5-15(17)26)3-6-19(28)32-8-7-13-1-4-14(25)16(27)9-13/h1-10,18,20-27,29-31H,11H2
• InChIKey: PHEWRRKXSZNFND-UHFFFAOYSA-N
• XLogP: 0.21
• TPSA: 186.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	476.43
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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-(3,4-dihydroxyphenyl)ethenyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The IUPAC name of 2-(3,4-dihydroxyphenyl)ethenyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate (CID 78112548) is 2-(3,4-dihydroxyphenyl)ethenyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)ethenyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)ethenyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate is O=C(C=Cc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1)OC=Cc1ccc(O)c(O)c1.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)ethenyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The InChIKey is PHEWRRKXSZNFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O11/c24-11-18-20(29)21(30)22(31)23(34-18)33-17-10-12(2-5-15(17)26)3-6-19(28)32-8-7-13-1-4-14(25)16(27)9-13/h1-10,18,20-27,29-31H,11H2.

What are the key properties of 2-(3,4-dihydroxyphenyl)ethenyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

2-(3,4-dihydroxyphenyl)ethenyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate has a molecular weight of 476.43 g/mol, XLogP of 0.21, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)ethenyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 78112548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).