[6-[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate

C34H28O21 — CID 14682438

About [6-[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate

[6-[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 14682438) has the molecular formula C34H28O21 and a molecular weight of 772.58 g/mol. Its IUPAC name is [6-[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [6-[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 14682438
• Molecular Formula: C34H28O21
• Molecular Weight: 772.58 g/mol
• Exact Mass: 772.11
• IUPAC Name: [6-[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(OCC1OCC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)c1
• InChI: InChI=1S/C34H28O21/c35-15-1-11(2-16(36)25(15)41)32(48)53-22-8-14(6-20(40)28(22)44)34(50)54-21-7-13(5-19(39)27(21)43)31(47)52-9-23-29(45)30(46)24(10-51-23)55-33(49)12-3-17(37)26(42)18(38)4-12/h1-8,23-24,29-30,35-46H,9-10H2
• InChIKey: KGQLDJQLGLDZQG-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 357.19 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.58
LogP ≤ 5	0.68
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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [6-[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate (CID 14682438) is [6-[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [6-[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [6-[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate is O=C(OCC1OCC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)c1.

What is the InChIKey of [6-[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is KGQLDJQLGLDZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O21/c35-15-1-11(2-16(36)25(15)41)32(48)53-22-8-14(6-20(40)28(22)44)34(50)54-21-7-13(5-19(39)27(21)43)31(47)52-9-23-29(45)30(46)24(10-51-23)55-33(49)12-3-17(37)26(42)18(38)4-12/h1-8,23-24,29-30,35-46H,9-10H2.

What are the key properties of [6-[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate?

[6-[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 772.58 g/mol, XLogP of 0.68, 9 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 14682438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).