[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

C33H26O21 — CID 18709973

About [3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 18709973) has the molecular formula C33H26O21 and a molecular weight of 758.55 g/mol. Its IUPAC name is [3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
• PubChem CID: 18709973
• Molecular Formula: C33H26O21
• Molecular Weight: 758.55 g/mol
• Exact Mass: 758.10
• IUPAC Name: [3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES: O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C33H26O21/c34-14-1-10(2-15(35)23(14)42)29(46)50-9-22-27(52-30(47)11-3-16(36)24(43)17(37)4-11)28(53-31(48)12-5-18(38)25(44)19(39)6-12)33(51-22)54-32(49)13-7-20(40)26(45)21(41)8-13/h1-8,22,27-28,33-45H,9H2
• InChIKey: YNWYQVDWHWFZFM-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 357.19 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.55
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The IUPAC name of [3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 18709973) is [3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The canonical SMILES for [3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate is O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The InChIKey is YNWYQVDWHWFZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26O21/c34-14-1-10(2-15(35)23(14)42)29(46)50-9-22-27(52-30(47)11-3-16(36)24(43)17(37)4-11)28(53-31(48)12-5-18(38)25(44)19(39)6-12)33(51-22)54-32(49)13-7-20(40)26(45)21(41)8-13/h1-8,22,27-28,33-45H,9H2.

What are the key properties of [3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate?

[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 758.55 g/mol, XLogP of 1.34, 9 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 18709973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).