(E)-3-(3,5-dihydroxy-2-methylphenoxy)-3-(4-hydroxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyprop-2-enal

C22H24O10 — CID 155073683

About (E)-3-(3,5-dihydroxy-2-methylphenoxy)-3-(4-hydroxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyprop-2-enal

(E)-3-(3,5-dihydroxy-2-methylphenoxy)-3-(4-hydroxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyprop-2-enal (PubChem CID 155073683) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is (E)-3-(3,5-dihydroxy-2-methylphenoxy)-3-(4-hydroxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyprop-2-enal.

Molecular Properties

• Compound Name: (E)-3-(3,5-dihydroxy-2-methylphenoxy)-3-(4-hydroxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyprop-2-enal
• PubChem CID: 155073683
• Molecular Formula: C22H24O10
• Molecular Weight: 448.42 g/mol
• Exact Mass: 448.14
• IUPAC Name: (E)-3-(3,5-dihydroxy-2-methylphenoxy)-3-(4-hydroxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyprop-2-enal
• SMILES: Cc1c(O)cc(O)cc1O/C(=C(\C=O)OC1OC(C)C(O)C(O)C1O)c1ccc(O)cc1
• InChI: InChI=1S/C22H24O10/c1-10-15(26)7-14(25)8-16(10)31-21(12-3-5-13(24)6-4-12)17(9-23)32-22-20(29)19(28)18(27)11(2)30-22/h3-9,11,18-20,22,24-29H,1-2H3/b21-17+
• InChIKey: MLXPGENCPBMSNN-HEHNFIMWSA-N
• XLogP: 0.90
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.42
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dihydroxy-2-methylphenoxy)-3-(4-hydroxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyprop-2-enal?

The IUPAC name of (E)-3-(3,5-dihydroxy-2-methylphenoxy)-3-(4-hydroxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyprop-2-enal (CID 155073683) is (E)-3-(3,5-dihydroxy-2-methylphenoxy)-3-(4-hydroxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyprop-2-enal.

What is the SMILES notation for (E)-3-(3,5-dihydroxy-2-methylphenoxy)-3-(4-hydroxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyprop-2-enal?

The canonical SMILES for (E)-3-(3,5-dihydroxy-2-methylphenoxy)-3-(4-hydroxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyprop-2-enal is Cc1c(O)cc(O)cc1O/C(=C(\C=O)OC1OC(C)C(O)C(O)C1O)c1ccc(O)cc1.

What is the InChIKey of (E)-3-(3,5-dihydroxy-2-methylphenoxy)-3-(4-hydroxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyprop-2-enal?

The InChIKey is MLXPGENCPBMSNN-HEHNFIMWSA-N. The full InChI is InChI=1S/C22H24O10/c1-10-15(26)7-14(25)8-16(10)31-21(12-3-5-13(24)6-4-12)17(9-23)32-22-20(29)19(28)18(27)11(2)30-22/h3-9,11,18-20,22,24-29H,1-2H3/b21-17+.

What are the key properties of (E)-3-(3,5-dihydroxy-2-methylphenoxy)-3-(4-hydroxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyprop-2-enal?

(E)-3-(3,5-dihydroxy-2-methylphenoxy)-3-(4-hydroxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyprop-2-enal has a molecular weight of 448.42 g/mol, XLogP of 0.90, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,5-dihydroxy-2-methylphenoxy)-3-(4-hydroxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyprop-2-enal is sourced from PubChem (CID 155073683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).