[2,4,5-triacetyloxy-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C34H40O21 — CID 74029808

About [2,4,5-triacetyloxy-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

[2,4,5-triacetyloxy-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 74029808) has the molecular formula C34H40O21 and a molecular weight of 784.67 g/mol. Its IUPAC name is [2,4,5-triacetyloxy-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

• Compound Name: [2,4,5-triacetyloxy-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• PubChem CID: 74029808
• Molecular Formula: C34H40O21
• Molecular Weight: 784.67 g/mol
• Exact Mass: 784.21
• IUPAC Name: [2,4,5-triacetyloxy-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• SMILES: C=CC1C(OC2OC(OC(C)=O)C(OC(=O)c3cccc(OC4OC(CO)C(O)C(O)C4O)c3O)C(OC(C)=O)C2OC(C)=O)OC=C2C(=O)OCCC21O
• InChI: InChI=1S/C34H40O21/c1-5-17-30(47-12-18-29(44)46-10-9-34(17,18)45)54-33-26(49-14(3)37)25(48-13(2)36)27(32(55-33)50-15(4)38)53-28(43)16-7-6-8-19(21(16)39)51-31-24(42)23(41)22(40)20(11-35)52-31/h5-8,12,17,20,22-27,30-33,35,39-42,45H,1,9-11H2,2-4H3
• InChIKey: RSNVTHNELSWVLS-UHFFFAOYSA-N
• XLogP: -2.06
• TPSA: 299.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.67
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,4,5-triacetyloxy-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The IUPAC name of [2,4,5-triacetyloxy-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 74029808) is [2,4,5-triacetyloxy-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

What is the SMILES notation for [2,4,5-triacetyloxy-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The canonical SMILES for [2,4,5-triacetyloxy-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is C=CC1C(OC2OC(OC(C)=O)C(OC(=O)c3cccc(OC4OC(CO)C(O)C(O)C4O)c3O)C(OC(C)=O)C2OC(C)=O)OC=C2C(=O)OCCC21O.

What is the InChIKey of [2,4,5-triacetyloxy-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The InChIKey is RSNVTHNELSWVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O21/c1-5-17-30(47-12-18-29(44)46-10-9-34(17,18)45)54-33-26(49-14(3)37)25(48-13(2)36)27(32(55-33)50-15(4)38)53-28(43)16-7-6-8-19(21(16)39)51-31-24(42)23(41)22(40)20(11-35)52-31/h5-8,12,17,20,22-27,30-33,35,39-42,45H,1,9-11H2,2-4H3.

What are the key properties of [2,4,5-triacetyloxy-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

[2,4,5-triacetyloxy-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 784.67 g/mol, XLogP of -2.06, 11 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4,5-triacetyloxy-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 74029808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).