methyl 4-(dimethoxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

C18H28O11 — CID 163039272

About methyl 4-(dimethoxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

methyl 4-(dimethoxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 163039272) has the molecular formula C18H28O11 and a molecular weight of 420.41 g/mol. Its IUPAC name is methyl 4-(dimethoxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(dimethoxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• PubChem CID: 163039272
• Molecular Formula: C18H28O11
• Molecular Weight: 420.41 g/mol
• Exact Mass: 420.16
• IUPAC Name: methyl 4-(dimethoxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1C(OC)OC
• InChI: InChI=1S/C18H28O11/c1-5-8-11(17(25-3)26-4)9(15(23)24-2)7-27-16(8)29-18-14(22)13(21)12(20)10(6-19)28-18/h5,7-8,10-14,16-22H,1,6H2,2-4H3
• InChIKey: CWQIQFQIBVGOHB-UHFFFAOYSA-N
• XLogP: -1.75
• TPSA: 153.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.41
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(dimethoxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The IUPAC name of methyl 4-(dimethoxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 163039272) is methyl 4-(dimethoxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

What is the SMILES notation for methyl 4-(dimethoxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The canonical SMILES for methyl 4-(dimethoxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1C(OC)OC.

What is the InChIKey of methyl 4-(dimethoxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The InChIKey is CWQIQFQIBVGOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O11/c1-5-8-11(17(25-3)26-4)9(15(23)24-2)7-27-16(8)29-18-14(22)13(21)12(20)10(6-19)28-18/h5,7-8,10-14,16-22H,1,6H2,2-4H3.

What are the key properties of methyl 4-(dimethoxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

methyl 4-(dimethoxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 420.41 g/mol, XLogP of -1.75, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(dimethoxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 163039272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).