methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate

C24H36O16 — CID 74827174

About methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate

methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate (PubChem CID 74827174) has the molecular formula C24H36O16 and a molecular weight of 580.54 g/mol. Its IUPAC name is methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate
• PubChem CID: 74827174
• Molecular Formula: C24H36O16
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.20
• IUPAC Name: methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES: CC=C1C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OC
• InChI: InChI=1S/C24H36O16/c1-4-9-10(5-14(26)34-2)11(21(33)35-3)7-36-22(9)40-24-20(32)18(30)16(28)13(39-24)8-37-23-19(31)17(29)15(27)12(6-25)38-23/h4,7,10,12-13,15-20,22-25,27-32H,5-6,8H2,1-3H3
• InChIKey: KIYJRYWOZVDCRC-UHFFFAOYSA-N
• XLogP: -3.83
• TPSA: 240.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The IUPAC name of methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate (CID 74827174) is methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate.

What is the SMILES notation for methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The canonical SMILES for methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate is CC=C1C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OC.

What is the InChIKey of methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The InChIKey is KIYJRYWOZVDCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O16/c1-4-9-10(5-14(26)34-2)11(21(33)35-3)7-36-22(9)40-24-20(32)18(30)16(28)13(39-24)8-37-23-19(31)17(29)15(27)12(6-25)38-23/h4,7,10,12-13,15-20,22-25,27-32H,5-6,8H2,1-3H3.

What are the key properties of methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate?

methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate has a molecular weight of 580.54 g/mol, XLogP of -3.83, 9 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate is sourced from PubChem (CID 74827174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).