1,3-dihydroxy-4-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid

C25H26O10 — CID 123660845

About 1,3-dihydroxy-4-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid

1,3-dihydroxy-4-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid (PubChem CID 123660845) has the molecular formula C25H26O10 and a molecular weight of 486.47 g/mol. Its IUPAC name is 1,3-dihydroxy-4-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1,3-dihydroxy-4-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
• PubChem CID: 123660845
• Molecular Formula: C25H26O10
• Molecular Weight: 486.47 g/mol
• Exact Mass: 486.15
• IUPAC Name: 1,3-dihydroxy-4-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
• SMILES: O=C(C=Cc1ccc(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1OC(O)C=Cc1ccc(O)cc1
• InChI: InChI=1S/C25H26O10/c26-17-7-1-15(2-8-17)5-11-21(29)34-20-14-25(33,24(31)32)13-19(28)23(20)35-22(30)12-6-16-3-9-18(27)10-4-16/h1-12,19-20,22-23,26-28,30,33H,13-14H2,(H,31,32)
• InChIKey: AMNGZHXYXZAEAB-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 173.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.47
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-4-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 1,3-dihydroxy-4-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid (CID 123660845) is 1,3-dihydroxy-4-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1,3-dihydroxy-4-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1,3-dihydroxy-4-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid is O=C(C=Cc1ccc(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1OC(O)C=Cc1ccc(O)cc1.

What is the InChIKey of 1,3-dihydroxy-4-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid?

The InChIKey is AMNGZHXYXZAEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O10/c26-17-7-1-15(2-8-17)5-11-21(29)34-20-14-25(33,24(31)32)13-19(28)23(20)35-22(30)12-6-16-3-9-18(27)10-4-16/h1-12,19-20,22-23,26-28,30,33H,13-14H2,(H,31,32).

What are the key properties of 1,3-dihydroxy-4-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid?

1,3-dihydroxy-4-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid has a molecular weight of 486.47 g/mol, XLogP of 1.41, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dihydroxy-4-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123660845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).