(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1-benzofuran-3-one

C27H30O16 — CID 102148739

About (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1-benzofuran-3-one

(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1-benzofuran-3-one (PubChem CID 102148739) has the molecular formula C27H30O16 and a molecular weight of 610.52 g/mol. Its IUPAC name is (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1-benzofuran-3-one
• PubChem CID: 102148739
• Molecular Formula: C27H30O16
• Molecular Weight: 610.52 g/mol
• Exact Mass: 610.15
• IUPAC Name: (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1-benzofuran-3-one
• SMILES: O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21
• InChI: InChI=1S/C27H30O16/c28-7-16-20(33)22(35)24(37)26(42-16)39-10-5-13-18(19(32)15(40-13)4-9-1-2-11(30)12(31)3-9)14(6-10)41-27-25(38)23(36)21(34)17(8-29)43-27/h1-6,16-17,20-31,33-38H,7-8H2/b15-4-/t16-,17-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
• InChIKey: VKSREXJNZIANJD-ZDAXGADHSA-N
• XLogP: -2.93
• TPSA: 265.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.52
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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 (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1-benzofuran-3-one?

The IUPAC name of (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1-benzofuran-3-one (CID 102148739) is (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1-benzofuran-3-one.

What is the SMILES notation for (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1-benzofuran-3-one?

The canonical SMILES for (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1-benzofuran-3-one is O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21.

What is the InChIKey of (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1-benzofuran-3-one?

The InChIKey is VKSREXJNZIANJD-ZDAXGADHSA-N. The full InChI is InChI=1S/C27H30O16/c28-7-16-20(33)22(35)24(37)26(42-16)39-10-5-13-18(19(32)15(40-13)4-9-1-2-11(30)12(31)3-9)14(6-10)41-27-25(38)23(36)21(34)17(8-29)43-27/h1-6,16-17,20-31,33-38H,7-8H2/b15-4-/t16-,17-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1.

What are the key properties of (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1-benzofuran-3-one?

(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1-benzofuran-3-one has a molecular weight of 610.52 g/mol, XLogP of -2.93, 7 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1-benzofuran-3-one is sourced from PubChem (CID 102148739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).