[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-formyl-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C25H24O11 — CID 142555200

About [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-formyl-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-formyl-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 142555200) has the molecular formula C25H24O11 and a molecular weight of 500.46 g/mol. Its IUPAC name is [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-formyl-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-formyl-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 142555200
• Molecular Formula: C25H24O11
• Molecular Weight: 500.46 g/mol
• Exact Mass: 500.13
• IUPAC Name: [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-formyl-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=CC1(O)CC(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1
• InChI: InChI=1S/C25H24O11/c26-13-25(34)11-20(31)24(36-23(33)8-4-15-2-6-17(28)19(30)10-15)21(12-25)35-22(32)7-3-14-1-5-16(27)18(29)9-14/h1-10,13,20-21,24,27-31,34H,11-12H2/b7-3+,8-4+
• InChIKey: CZPJHIAXQRVIRQ-FCXRPNKRSA-N
• XLogP: 1.14
• TPSA: 191.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-formyl-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-formyl-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 142555200) is [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-formyl-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-formyl-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-formyl-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=CC1(O)CC(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1.

What is the InChIKey of [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-formyl-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is CZPJHIAXQRVIRQ-FCXRPNKRSA-N. The full InChI is InChI=1S/C25H24O11/c26-13-25(34)11-20(31)24(36-23(33)8-4-15-2-6-17(28)19(30)10-15)21(12-25)35-22(32)7-3-14-1-5-16(27)18(29)9-14/h1-10,13,20-21,24,27-31,34H,11-12H2/b7-3+,8-4+.

What are the key properties of [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-formyl-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-formyl-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 500.46 g/mol, XLogP of 1.14, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-formyl-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 142555200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).