(1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid

C25H24O14 — CID 163177039

About (1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid

(1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid (PubChem CID 163177039) has the molecular formula C25H24O14 and a molecular weight of 548.45 g/mol. Its IUPAC name is (1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
• PubChem CID: 163177039
• Molecular Formula: C25H24O14
• Molecular Weight: 548.45 g/mol
• Exact Mass: 548.12
• IUPAC Name: (1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)O[C@]1(O)[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)CC(=O)c1ccc(O)c(O)c1
• InChI: InChI=1S/C25H24O14/c26-14-4-1-12(7-17(14)29)2-6-21(32)39-25(37)19(31)10-24(36,23(34)35)11-20(25)38-22(33)9-16(28)13-3-5-15(27)18(30)8-13/h1-8,19-20,26-27,29-31,36-37H,9-11H2,(H,34,35)/t19-,20-,24-,25-/m1/s1
• InChIKey: XRKLZRRICIKIKM-GQUJEBGOSA-N
• XLogP: -0.09
• TPSA: 248.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 (1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid?

The IUPAC name of (1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid (CID 163177039) is (1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid.

What is the SMILES notation for (1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid?

The canonical SMILES for (1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid is O=C(C=Cc1ccc(O)c(O)c1)O[C@]1(O)[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)CC(=O)c1ccc(O)c(O)c1.

What is the InChIKey of (1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid?

The InChIKey is XRKLZRRICIKIKM-GQUJEBGOSA-N. The full InChI is InChI=1S/C25H24O14/c26-14-4-1-12(7-17(14)29)2-6-21(32)39-25(37)19(31)10-24(36,23(34)35)11-20(25)38-22(33)9-16(28)13-3-5-15(27)18(30)8-13/h1-8,19-20,26-27,29-31,36-37H,9-11H2,(H,34,35)/t19-,20-,24-,25-/m1/s1.

What are the key properties of (1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid?

(1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid has a molecular weight of 548.45 g/mol, XLogP of -0.09, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 163177039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).