(2R)-2-[(E)-3-[3,4-bis(formyloxymethyl)phenyl]prop-2-enoyl]oxy-3-(3,4-diacetyloxyphenyl)propanoic acid

C26H24O12 — CID 58338798

About (2R)-2-[(E)-3-[3,4-bis(formyloxymethyl)phenyl]prop-2-enoyl]oxy-3-(3,4-diacetyloxyphenyl)propanoic acid

(2R)-2-[(E)-3-[3,4-bis(formyloxymethyl)phenyl]prop-2-enoyl]oxy-3-(3,4-diacetyloxyphenyl)propanoic acid (PubChem CID 58338798) has the molecular formula C26H24O12 and a molecular weight of 528.47 g/mol. Its IUPAC name is (2R)-2-[(E)-3-[3,4-bis(formyloxymethyl)phenyl]prop-2-enoyl]oxy-3-(3,4-diacetyloxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(E)-3-[3,4-bis(formyloxymethyl)phenyl]prop-2-enoyl]oxy-3-(3,4-diacetyloxyphenyl)propanoic acid
• PubChem CID: 58338798
• Molecular Formula: C26H24O12
• Molecular Weight: 528.47 g/mol
• Exact Mass: 528.13
• IUPAC Name: (2R)-2-[(E)-3-[3,4-bis(formyloxymethyl)phenyl]prop-2-enoyl]oxy-3-(3,4-diacetyloxyphenyl)propanoic acid
• SMILES: CC(=O)Oc1ccc(C[C@@H](OC(=O)/C=C/c2ccc(COC=O)c(COC=O)c2)C(=O)O)cc1OC(C)=O
• InChI: InChI=1S/C26H24O12/c1-16(29)36-22-7-4-19(10-23(22)37-17(2)30)11-24(26(32)33)38-25(31)8-5-18-3-6-20(12-34-14-27)21(9-18)13-35-15-28/h3-10,14-15,24H,11-13H2,1-2H3,(H,32,33)/b8-5+/t24-/m1/s1
• InChIKey: AGUHYQLLBZQBHZ-GGXQVSFTSA-N
• XLogP: 2.14
• TPSA: 168.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.47
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-3-[3,4-bis(formyloxymethyl)phenyl]prop-2-enoyl]oxy-3-(3,4-diacetyloxyphenyl)propanoic acid?

The IUPAC name of (2R)-2-[(E)-3-[3,4-bis(formyloxymethyl)phenyl]prop-2-enoyl]oxy-3-(3,4-diacetyloxyphenyl)propanoic acid (CID 58338798) is (2R)-2-[(E)-3-[3,4-bis(formyloxymethyl)phenyl]prop-2-enoyl]oxy-3-(3,4-diacetyloxyphenyl)propanoic acid.

What is the SMILES notation for (2R)-2-[(E)-3-[3,4-bis(formyloxymethyl)phenyl]prop-2-enoyl]oxy-3-(3,4-diacetyloxyphenyl)propanoic acid?

The canonical SMILES for (2R)-2-[(E)-3-[3,4-bis(formyloxymethyl)phenyl]prop-2-enoyl]oxy-3-(3,4-diacetyloxyphenyl)propanoic acid is CC(=O)Oc1ccc(C[C@@H](OC(=O)/C=C/c2ccc(COC=O)c(COC=O)c2)C(=O)O)cc1OC(C)=O.

What is the InChIKey of (2R)-2-[(E)-3-[3,4-bis(formyloxymethyl)phenyl]prop-2-enoyl]oxy-3-(3,4-diacetyloxyphenyl)propanoic acid?

The InChIKey is AGUHYQLLBZQBHZ-GGXQVSFTSA-N. The full InChI is InChI=1S/C26H24O12/c1-16(29)36-22-7-4-19(10-23(22)37-17(2)30)11-24(26(32)33)38-25(31)8-5-18-3-6-20(12-34-14-27)21(9-18)13-35-15-28/h3-10,14-15,24H,11-13H2,1-2H3,(H,32,33)/b8-5+/t24-/m1/s1.

What are the key properties of (2R)-2-[(E)-3-[3,4-bis(formyloxymethyl)phenyl]prop-2-enoyl]oxy-3-(3,4-diacetyloxyphenyl)propanoic acid?

(2R)-2-[(E)-3-[3,4-bis(formyloxymethyl)phenyl]prop-2-enoyl]oxy-3-(3,4-diacetyloxyphenyl)propanoic acid has a molecular weight of 528.47 g/mol, XLogP of 2.14, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(E)-3-[3,4-bis(formyloxymethyl)phenyl]prop-2-enoyl]oxy-3-(3,4-diacetyloxyphenyl)propanoic acid is sourced from PubChem (CID 58338798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).