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

C25H24O13 — CID 157246963

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

[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]peroxy-5-formyloxy-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 157246963) has the molecular formula C25H24O13 and a molecular weight of 532.45 g/mol. Its IUPAC name is [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]peroxy-5-formyloxy-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]peroxy-5-formyloxy-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 157246963
• Molecular Formula: C25H24O13
• Molecular Weight: 532.45 g/mol
• Exact Mass: 532.12
• IUPAC Name: [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]peroxy-5-formyloxy-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=COC1(O)CC(O)C(OOC(=O)/C=C/c2ccc(O)c(O)c2)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1
• InChI: InChI=1S/C25H24O13/c26-13-35-25(34)11-20(31)24(38-37-23(33)8-4-15-2-6-17(28)19(30)10-15)21(12-25)36-22(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: KNGVXKMQVKLRIY-FCXRPNKRSA-N
• XLogP: 1.01
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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': '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 [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]peroxy-5-formyloxy-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]peroxy-5-formyloxy-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 157246963) is [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]peroxy-5-formyloxy-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]peroxy-5-formyloxy-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]peroxy-5-formyloxy-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=COC1(O)CC(O)C(OOC(=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]peroxy-5-formyloxy-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is KNGVXKMQVKLRIY-FCXRPNKRSA-N. The full InChI is InChI=1S/C25H24O13/c26-13-35-25(34)11-20(31)24(38-37-23(33)8-4-15-2-6-17(28)19(30)10-15)21(12-25)36-22(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]peroxy-5-formyloxy-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]peroxy-5-formyloxy-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 532.45 g/mol, XLogP of 1.01, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]peroxy-5-formyloxy-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 157246963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).