[(1R,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,5-dihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C26H27NO11 — CID 25016861

About [(1R,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,5-dihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(1R,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,5-dihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 25016861) has the molecular formula C26H27NO11 and a molecular weight of 529.50 g/mol. Its IUPAC name is [(1R,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,5-dihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1R,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,5-dihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 25016861
• Molecular Formula: C26H27NO11
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.16
• IUPAC Name: [(1R,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,5-dihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: CNC(=O)C1(O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
• InChI: InChI=1S/C26H27NO11/c1-27-25(35)26(36)12-20(37-22(32)8-4-14-2-6-16(28)18(30)10-14)24(34)21(13-26)38-23(33)9-5-15-3-7-17(29)19(31)11-15/h2-11,20-21,24,28-31,34,36H,12-13H2,1H3,(H,27,35)/b8-4+,9-5+/t20-,21-,24?,26?/m1/s1
• InChIKey: OZVBFLDPIIBDJK-IYVYCCGLSA-N
• XLogP: 0.69
• TPSA: 203.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', '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 [(1R,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,5-dihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(1R,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,5-dihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 25016861) is [(1R,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,5-dihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(1R,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,5-dihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(1R,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,5-dihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CNC(=O)C1(O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1.

What is the InChIKey of [(1R,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,5-dihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is OZVBFLDPIIBDJK-IYVYCCGLSA-N. The full InChI is InChI=1S/C26H27NO11/c1-27-25(35)26(36)12-20(37-22(32)8-4-14-2-6-16(28)18(30)10-14)24(34)21(13-26)38-23(33)9-5-15-3-7-17(29)19(31)11-15/h2-11,20-21,24,28-31,34,36H,12-13H2,1H3,(H,27,35)/b8-4+,9-5+/t20-,21-,24?,26?/m1/s1.

What are the key properties of [(1R,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,5-dihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(1R,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,5-dihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 529.50 g/mol, XLogP of 0.69, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,5-dihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 25016861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).