[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C30H27O12+ — CID 102147860

About [7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 102147860) has the molecular formula C30H27O12+ and a molecular weight of 579.53 g/mol. Its IUPAC name is [7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 102147860
• Molecular Formula: C30H27O12+
• Molecular Weight: 579.53 g/mol
• Exact Mass: 579.15
• IUPAC Name: [7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)cc1)Oc1cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2[o+]c1-c1ccc(O)cc1
• InChI: InChI=1S/C30H26O12/c31-14-24-26(36)27(37)28(38)30(42-24)41-22-12-19(34)11-21-20(22)13-23(29(40-21)16-4-8-18(33)9-5-16)39-25(35)10-3-15-1-6-17(32)7-2-15/h1-13,24,26-28,30-31,36-38H,14H2,(H2-,32,33,34,35)/p+1/t24-,26-,27+,28-,30-/m1/s1
• InChIKey: CDGCGOINUJVHOU-SHPGVJHPSA-O
• XLogP: 2.30
• TPSA: 197.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.53
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 102147860) is [7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)Oc1cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2[o+]c1-c1ccc(O)cc1.

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

The InChIKey is CDGCGOINUJVHOU-SHPGVJHPSA-O. The full InChI is InChI=1S/C30H26O12/c31-14-24-26(36)27(37)28(38)30(42-24)41-22-12-19(34)11-21-20(22)13-23(29(40-21)16-4-8-18(33)9-5-16)39-25(35)10-3-15-1-6-17(32)7-2-15/h1-13,24,26-28,30-31,36-38H,14H2,(H2-,32,33,34,35)/p+1/t24-,26-,27+,28-,30-/m1/s1.

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

[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 579.53 g/mol, XLogP of 2.30, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 102147860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).