(2E)-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one

C21H20O12 — CID 154496270

IUPAC(2E)-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C\c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21
InChIInChI=1S/C21H20O12/c22-6-14-18(28)19(29)20(30)21(33-14)32-12-5-8(23)4-11-15(12)17(27)13(31-11)3-7-1-9(24)16(26)10(25)2-7/h1-5,14,18-26,28-30H,6H2/b13-3+/t14-,18-,19+,20-,21-/m1/s1
InChIKeyCNLUHMGCIFZWFM-OVUXQSLGSA-N
MW464.38 g/mol
LogP-0.70
Rot. Bonds4

About (2E)-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one

(2E)-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 154496270) has the molecular formula C21H20O12 and a molecular weight of 464.38 g/mol. Its IUPAC name is (2E)-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID154496270
Molecular FormulaC21H20O12
Molecular Weight464.38 g/mol
Exact Mass464.10
IUPAC Name(2E)-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C\c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21
InChIInChI=1S/C21H20O12/c22-6-14-18(28)19(29)20(30)21(33-14)32-12-5-8(23)4-11-15(12)17(27)13(31-11)3-7-1-9(24)16(26)10(25)2-7/h1-5,14,18-26,28-30H,6H2/b13-3+/t14-,18-,19+,20-,21-/m1/s1
InChIKeyCNLUHMGCIFZWFM-OVUXQSLGSA-N
XLogP-0.70
TPSA206.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500464.38
LogP ≤ 5-0.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2E)-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one (CID 154496270) is (2E)-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2E)-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2E)-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one is O=C1/C(=C\c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21.
What is the InChIKey of (2E)-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is CNLUHMGCIFZWFM-OVUXQSLGSA-N. The full InChI is InChI=1S/C21H20O12/c22-6-14-18(28)19(29)20(30)21(33-14)32-12-5-8(23)4-11-15(12)17(27)13(31-11)3-7-1-9(24)16(26)10(25)2-7/h1-5,14,18-26,28-30H,6H2/b13-3+/t14-,18-,19+,20-,21-/m1/s1.
What are the key properties of (2E)-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one?
(2E)-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 464.38 g/mol, XLogP of -0.70, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 154496270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).