(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid

C27H20O11 — CID 163195484

IUPAC(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid
SMILESO=C(/C=C/c1ccc2c(c1)OC(=O)/C(=C/c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C27H20O11/c28-17-5-1-15(9-19(17)30)12-23(26(33)34)37-25(32)8-4-14-3-7-21-22(11-14)38-27(35)24(36-21)13-16-2-6-18(29)20(31)10-16/h1-11,13,23,28-31H,12H2,(H,33,34)/b8-4+,24-13-/t23-/m1/s1
InChIKeyQKDZPQYDQYXJCV-HTJQHIEUSA-N
MW520.45 g/mol
LogP3.10
Rot. Bonds7

About (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid (PubChem CID 163195484) has the molecular formula C27H20O11 and a molecular weight of 520.45 g/mol. Its IUPAC name is (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid
PubChem CID163195484
Molecular FormulaC27H20O11
Molecular Weight520.45 g/mol
Exact Mass520.10
IUPAC Name(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid
SMILESO=C(/C=C/c1ccc2c(c1)OC(=O)/C(=C/c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C27H20O11/c28-17-5-1-15(9-19(17)30)12-23(26(33)34)37-25(32)8-4-14-3-7-21-22(11-14)38-27(35)24(36-21)13-16-2-6-18(29)20(31)10-16/h1-11,13,23,28-31H,12H2,(H,33,34)/b8-4+,24-13-/t23-/m1/s1
InChIKeyQKDZPQYDQYXJCV-HTJQHIEUSA-N
XLogP3.10
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
CID 25245604
(2R,3R)-6-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 44537885
[(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162861414
(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
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate
CID 25244690
(2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
CID 163193962
(2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid
CID 163073537
(2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoic acid
CID 10815866
3-(3,4-dihydroxyphenyl)-2-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]propanoic acid
CID 75614557
(2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 57337229
(2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 162861784
[3-(3,4-dihydroxyphenyl)-1,1-dihydroxypropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 54035386

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid?
The IUPAC name of (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid (CID 163195484) is (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid.
What is the SMILES notation for (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid?
The canonical SMILES for (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid is O=C(/C=C/c1ccc2c(c1)OC(=O)/C(=C/c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid?
The InChIKey is QKDZPQYDQYXJCV-HTJQHIEUSA-N. The full InChI is InChI=1S/C27H20O11/c28-17-5-1-15(9-19(17)30)12-23(26(33)34)37-25(32)8-4-14-3-7-21-22(11-14)38-27(35)24(36-21)13-16-2-6-18(29)20(31)10-16/h1-11,13,23,28-31H,12H2,(H,33,34)/b8-4+,24-13-/t23-/m1/s1.
What are the key properties of (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid?
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid has a molecular weight of 520.45 g/mol, XLogP of 3.10, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid is sourced from PubChem (CID 163195484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).