2-(1,2-dihydroxyethyl)-3-[methoxy(methyl)phosphoryl]oxy-4-methyl-2H-furan-5-one;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] acetate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] acetate;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] 2-oxopropanoate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] 2-oxopropanoate

C47H63O33P — CID 158666986

About 2-(1,2-dihydroxyethyl)-3-[methoxy(methyl)phosphoryl]oxy-4-methyl-2H-furan-5-one;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] acetate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] acetate;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] 2-oxopropanoate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] 2-oxopropanoate

2-(1,2-dihydroxyethyl)-3-[methoxy(methyl)phosphoryl]oxy-4-methyl-2H-furan-5-one;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] acetate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] acetate;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] 2-oxopropanoate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] 2-oxopropanoate (PubChem CID 158666986) has the molecular formula C47H63O33P and a molecular weight of 1186.96 g/mol. Its IUPAC name is 2-(1,2-dihydroxyethyl)-3-[methoxy(methyl)phosphoryl]oxy-4-methyl-2H-furan-5-one;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] acetate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] acetate;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] 2-oxopropanoate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] 2-oxopropanoate.

Molecular Properties

• Compound Name: 2-(1,2-dihydroxyethyl)-3-[methoxy(methyl)phosphoryl]oxy-4-methyl-2H-furan-5-one;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] acetate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] acetate;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] 2-oxopropanoate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] 2-oxopropanoate
• PubChem CID: 158666986
• Molecular Formula: C47H63O33P
• Molecular Weight: 1186.96 g/mol
• Exact Mass: 1186.30
• IUPAC Name: 2-(1,2-dihydroxyethyl)-3-[methoxy(methyl)phosphoryl]oxy-4-methyl-2H-furan-5-one;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] acetate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] acetate;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] 2-oxopropanoate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] 2-oxopropanoate
• SMILES: CC(=O)C(=O)OC1=C(C)C(=O)OC1C(O)CO.CC(=O)C(=O)OC1=C(C)C(C(O)CO)OC1=O.CC(=O)OC1=C(C)C(=O)OC1C(O)CO.CC(=O)OC1=C(C)C(C(O)CO)OC1=O.COP(C)(=O)OC1=C(C)C(=O)OC1C(O)CO
• InChI: InChI=1S/2C10H12O7.C9H15O7P.2C9H12O6/c1-4-7(16-10(15)5(2)12)8(6(13)3-11)17-9(4)14;1-4-7(6(13)3-11)16-10(15)8(4)17-9(14)5(2)12;1-5-7(16-17(3,13)14-2)8(6(11)4-10)15-9(5)12;1-4-7(14-5(2)11)8(6(12)3-10)15-9(4)13;1-4-7(6(12)3-10)15-9(13)8(4)14-5(2)11/h6,8,11,13H,3H2,1-2H3;6-7,11,13H,3H2,1-2H3;6,8,10-11H,4H2,1-3H3;6,8,10,12H,3H2,1-2H3;6-7,10,12H,3H2,1-2H3
• InChIKey: IDMCZFCKZSXLLM-UHFFFAOYSA-N
• XLogP: -4.43
• TPSA: 508.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.96
LogP ≤ 5	-4.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxyethyl)-3-[methoxy(methyl)phosphoryl]oxy-4-methyl-2H-furan-5-one;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] acetate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] acetate;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] 2-oxopropanoate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] 2-oxopropanoate?

The IUPAC name of 2-(1,2-dihydroxyethyl)-3-[methoxy(methyl)phosphoryl]oxy-4-methyl-2H-furan-5-one;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] acetate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] acetate;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] 2-oxopropanoate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] 2-oxopropanoate (CID 158666986) is 2-(1,2-dihydroxyethyl)-3-[methoxy(methyl)phosphoryl]oxy-4-methyl-2H-furan-5-one;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] acetate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] acetate;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] 2-oxopropanoate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] 2-oxopropanoate.

What is the SMILES notation for 2-(1,2-dihydroxyethyl)-3-[methoxy(methyl)phosphoryl]oxy-4-methyl-2H-furan-5-one;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] acetate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] acetate;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] 2-oxopropanoate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] 2-oxopropanoate?

The canonical SMILES for 2-(1,2-dihydroxyethyl)-3-[methoxy(methyl)phosphoryl]oxy-4-methyl-2H-furan-5-one;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] acetate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] acetate;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] 2-oxopropanoate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] 2-oxopropanoate is CC(=O)C(=O)OC1=C(C)C(=O)OC1C(O)CO.CC(=O)C(=O)OC1=C(C)C(C(O)CO)OC1=O.CC(=O)OC1=C(C)C(=O)OC1C(O)CO.CC(=O)OC1=C(C)C(C(O)CO)OC1=O.COP(C)(=O)OC1=C(C)C(=O)OC1C(O)CO.

What is the InChIKey of 2-(1,2-dihydroxyethyl)-3-[methoxy(methyl)phosphoryl]oxy-4-methyl-2H-furan-5-one;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] acetate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] acetate;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] 2-oxopropanoate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] 2-oxopropanoate?

The InChIKey is IDMCZFCKZSXLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12O7.C9H15O7P.2C9H12O6/c1-4-7(16-10(15)5(2)12)8(6(13)3-11)17-9(4)14;1-4-7(6(13)3-11)16-10(15)8(4)17-9(14)5(2)12;1-5-7(16-17(3,13)14-2)8(6(11)4-10)15-9(5)12;1-4-7(14-5(2)11)8(6(12)3-10)15-9(4)13;1-4-7(6(12)3-10)15-9(13)8(4)14-5(2)11/h6,8,11,13H,3H2,1-2H3;6-7,11,13H,3H2,1-2H3;6,8,10-11H,4H2,1-3H3;6,8,10,12H,3H2,1-2H3;6-7,10,12H,3H2,1-2H3.

What are the key properties of 2-(1,2-dihydroxyethyl)-3-[methoxy(methyl)phosphoryl]oxy-4-methyl-2H-furan-5-one;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] acetate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] acetate;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] 2-oxopropanoate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] 2-oxopropanoate?

2-(1,2-dihydroxyethyl)-3-[methoxy(methyl)phosphoryl]oxy-4-methyl-2H-furan-5-one;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] acetate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] acetate;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] 2-oxopropanoate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] 2-oxopropanoate has a molecular weight of 1186.96 g/mol, XLogP of -4.43, 19 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2-dihydroxyethyl)-3-[methoxy(methyl)phosphoryl]oxy-4-methyl-2H-furan-5-one;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] acetate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] acetate;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] 2-oxopropanoate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] 2-oxopropanoate is sourced from PubChem (CID 158666986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).