[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C30H26O14 — CID 162856891

About [2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162856891) has the molecular formula C30H26O14 and a molecular weight of 610.52 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162856891
• Molecular Formula: C30H26O14
• Molecular Weight: 610.52 g/mol
• Exact Mass: 610.13
• IUPAC Name: [2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)Oc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C30H26O14/c31-11-22-26(39)27(40)28(41)30(44-22)25-21(42-23(38)6-2-12-1-4-14(32)16(34)7-12)10-19(37)24-18(36)9-20(43-29(24)25)13-3-5-15(33)17(35)8-13/h1-10,22,26-28,30-35,37,39-41H,11H2/t22-,26-,27+,28-,30+/m1/s1
• InChIKey: JMVHKICEUAILDQ-ZHTDWIAYSA-N
• XLogP: 1.12
• TPSA: 247.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.52
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162856891) is [2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)c(O)c1)Oc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is JMVHKICEUAILDQ-ZHTDWIAYSA-N. The full InChI is InChI=1S/C30H26O14/c31-11-22-26(39)27(40)28(41)30(44-22)25-21(42-23(38)6-2-12-1-4-14(32)16(34)7-12)10-19(37)24-18(36)9-20(43-29(24)25)13-3-5-15(33)17(35)8-13/h1-10,22,26-28,30-35,37,39-41H,11H2/t22-,26-,27+,28-,30+/m1/s1.

What are the key properties of [2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 610.52 g/mol, XLogP of 1.12, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162856891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).