1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid

C43H36O18 — CID 6124435

About 1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid

1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 6124435) has the molecular formula C43H36O18 and a molecular weight of 840.74 g/mol. Its IUPAC name is 1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 6124435
• Molecular Formula: C43H36O18
• Molecular Weight: 840.74 g/mol
• Exact Mass: 840.19
• IUPAC Name: 1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: O=C(/C=C/c1ccc(O)c(O)c1)OC1CC(OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC(=O)/C=C/c1ccc(O)c(O)c1
• InChI: InChI=1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+
• InChIKey: VTHDRBWIVRFQKI-KYHVQOAOSA-N
• XLogP: 4.38
• TPSA: 304.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.74
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid (CID 6124435) is 1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid is O=C(/C=C/c1ccc(O)c(O)c1)OC1CC(OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC(=O)/C=C/c1ccc(O)c(O)c1.

What is the InChIKey of 1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is VTHDRBWIVRFQKI-KYHVQOAOSA-N. The full InChI is InChI=1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+.

What are the key properties of 1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid?

1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 840.74 g/mol, XLogP of 4.38, 13 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 6124435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).