4-methoxy-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzaldehyde

C19H26O12 — CID 162904325

About 4-methoxy-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzaldehyde

4-methoxy-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzaldehyde (PubChem CID 162904325) has the molecular formula C19H26O12 and a molecular weight of 446.41 g/mol. Its IUPAC name is 4-methoxy-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzaldehyde.

Molecular Properties

• Compound Name: 4-methoxy-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzaldehyde
• PubChem CID: 162904325
• Molecular Formula: C19H26O12
• Molecular Weight: 446.41 g/mol
• Exact Mass: 446.14
• IUPAC Name: 4-methoxy-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzaldehyde
• SMILES: COc1ccc(C=O)c(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c1
• InChI: InChI=1S/C19H26O12/c1-27-9-3-2-8(5-20)11(4-9)30-19-17(26)15(24)14(23)12(31-19)7-29-18-16(25)13(22)10(21)6-28-18/h2-5,10,12-19,21-26H,6-7H2,1H3
• InChIKey: XZRICUBFAFVSAQ-UHFFFAOYSA-N
• XLogP: -2.85
• TPSA: 184.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	446.41
LogP ≤ 5	-2.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzaldehyde?

The IUPAC name of 4-methoxy-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzaldehyde (CID 162904325) is 4-methoxy-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzaldehyde.

What is the SMILES notation for 4-methoxy-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzaldehyde?

The canonical SMILES for 4-methoxy-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzaldehyde is COc1ccc(C=O)c(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c1.

What is the InChIKey of 4-methoxy-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzaldehyde?

The InChIKey is XZRICUBFAFVSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O12/c1-27-9-3-2-8(5-20)11(4-9)30-19-17(26)15(24)14(23)12(31-19)7-29-18-16(25)13(22)10(21)6-28-18/h2-5,10,12-19,21-26H,6-7H2,1H3.

What are the key properties of 4-methoxy-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzaldehyde?

4-methoxy-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzaldehyde has a molecular weight of 446.41 g/mol, XLogP of -2.85, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzaldehyde is sourced from PubChem (CID 162904325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).