[5,7-dihydroxy-8-[(E)-2-phenylethenyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C30H24O11 — CID 163740040

About [5,7-dihydroxy-8-[(E)-2-phenylethenyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

[5,7-dihydroxy-8-[(E)-2-phenylethenyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 163740040) has the molecular formula C30H24O11 and a molecular weight of 560.51 g/mol. Its IUPAC name is [5,7-dihydroxy-8-[(E)-2-phenylethenyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [5,7-dihydroxy-8-[(E)-2-phenylethenyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 163740040
• Molecular Formula: C30H24O11
• Molecular Weight: 560.51 g/mol
• Exact Mass: 560.13
• IUPAC Name: [5,7-dihydroxy-8-[(E)-2-phenylethenyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(OC1Cc2c(O)cc(O)c(/C=C/c3ccccc3)c2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C30H24O11/c31-19-13-20(32)18-12-25(40-30(39)16-10-23(35)27(38)24(36)11-16)28(15-8-21(33)26(37)22(34)9-15)41-29(18)17(19)7-6-14-4-2-1-3-5-14/h1-11,13,25,28,31-38H,12H2/b7-6+
• InChIKey: LGYUNODNKAAMIU-VOTSOKGWSA-N
• XLogP: 4.40
• TPSA: 197.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	560.51
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5,7-dihydroxy-8-[(E)-2-phenylethenyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [5,7-dihydroxy-8-[(E)-2-phenylethenyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 163740040) is [5,7-dihydroxy-8-[(E)-2-phenylethenyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [5,7-dihydroxy-8-[(E)-2-phenylethenyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [5,7-dihydroxy-8-[(E)-2-phenylethenyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is O=C(OC1Cc2c(O)cc(O)c(/C=C/c3ccccc3)c2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [5,7-dihydroxy-8-[(E)-2-phenylethenyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is LGYUNODNKAAMIU-VOTSOKGWSA-N. The full InChI is InChI=1S/C30H24O11/c31-19-13-20(32)18-12-25(40-30(39)16-10-23(35)27(38)24(36)11-16)28(15-8-21(33)26(37)22(34)9-15)41-29(18)17(19)7-6-14-4-2-1-3-5-14/h1-11,13,25,28,31-38H,12H2/b7-6+.

What are the key properties of [5,7-dihydroxy-8-[(E)-2-phenylethenyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

[5,7-dihydroxy-8-[(E)-2-phenylethenyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 560.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-dihydroxy-8-[(E)-2-phenylethenyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163740040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).