(2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

C27H22O12 — CID 162991307

About (2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

(2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 162991307) has the molecular formula C27H22O12 and a molecular weight of 538.46 g/mol. Its IUPAC name is (2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
• PubChem CID: 162991307
• Molecular Formula: C27H22O12
• Molecular Weight: 538.46 g/mol
• Exact Mass: 538.11
• IUPAC Name: (2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
• SMILES: O=C(/C=C/c1ccc(O)c(OC(=Cc2ccc(O)c(O)c2)C(=O)O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
• InChI: InChI=1S/C27H22O12/c28-17-5-2-15(9-20(17)31)12-23(26(34)35)38-22-11-14(1-7-19(22)30)4-8-25(33)39-24(27(36)37)13-16-3-6-18(29)21(32)10-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12?/t24-/m1/s1
• InChIKey: HFTLCJIFEZUOCR-FLCMJVCJSA-N
• XLogP: 2.97
• TPSA: 211.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.46
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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 (2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?

The IUPAC name of (2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid (CID 162991307) is (2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid.

What is the SMILES notation for (2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?

The canonical SMILES for (2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid is O=C(/C=C/c1ccc(O)c(OC(=Cc2ccc(O)c(O)c2)C(=O)O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O.

What is the InChIKey of (2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?

The InChIKey is HFTLCJIFEZUOCR-FLCMJVCJSA-N. The full InChI is InChI=1S/C27H22O12/c28-17-5-2-15(9-20(17)31)12-23(26(34)35)38-22-11-14(1-7-19(22)30)4-8-25(33)39-24(27(36)37)13-16-3-6-18(29)21(32)10-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12?/t24-/m1/s1.

What are the key properties of (2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?

(2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 538.46 g/mol, XLogP of 2.97, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 162991307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).