1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione;ethyl 3-[(4R,6R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate;5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyridine-2,4-dione

C52H72F3N5O20 — CID 158376629

About 1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione;ethyl 3-[(4R,6R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate;5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyridine-2,4-dione

1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione;ethyl 3-[(4R,6R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate;5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyridine-2,4-dione (PubChem CID 158376629) has the molecular formula C52H72F3N5O20 and a molecular weight of 1144.16 g/mol. Its IUPAC name is 1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione;ethyl 3-[(4R,6R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate;5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyridine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione;ethyl 3-[(4R,6R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate;5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyridine-2,4-dione
• PubChem CID: 158376629
• Molecular Formula: C52H72F3N5O20
• Molecular Weight: 1144.16 g/mol
• Exact Mass: 1143.47
• IUPAC Name: 1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione;ethyl 3-[(4R,6R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate;5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyridine-2,4-dione
• SMILES: CCC1(CC)OC2[C@@H](O1)[C@@H](CO)O[C@H]2n1cc(F)c(=O)[nH]c1=O.CCOC(=O)CCC1(C)OC2C(O1)[C@@H](CO)O[C@H]2n1cc(F)c(=O)[nH]c1=O.O=C1CC(=O)N([C@@H]2O[C@H](CO)C3OC4(CCCCCCCCCCC4)OC32)C=C1F
• InChI: InChI=1S/C22H32FNO6.C16H21FN2O8.C14H19FN2O6/c23-15-13-24(18(27)12-16(15)26)21-20-19(17(14-25)28-21)29-22(30-20)10-8-6-4-2-1-3-5-7-9-11-22;1-3-24-10(21)4-5-16(2)26-11-9(7-20)25-14(12(11)27-16)19-6-8(17)13(22)18-15(19)23;1-3-14(4-2)22-9-8(6-18)21-12(10(9)23-14)17-5-7(15)11(19)16-13(17)20/h13,17,19-21,25H,1-12,14H2;6,9,11-12,14,20H,3-5,7H2,1-2H3,(H,18,22,23);5,8-10,12,18H,3-4,6H2,1-2H3,(H,16,19,20)/t17-,19?,20?,21-;9-,11?,12?,14-,16?;8-,9+,10?,12-/m111/s1
• InChIKey: GVGZWEWHLPNCLX-SJTSGZMYSA-N
• XLogP: 2.38
• TPSA: 317.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1144.16
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione;ethyl 3-[(4R,6R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate;5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyridine-2,4-dione?

The IUPAC name of 1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione;ethyl 3-[(4R,6R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate;5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyridine-2,4-dione (CID 158376629) is 1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione;ethyl 3-[(4R,6R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate;5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyridine-2,4-dione.

What is the SMILES notation for 1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione;ethyl 3-[(4R,6R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate;5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyridine-2,4-dione?

The canonical SMILES for 1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione;ethyl 3-[(4R,6R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate;5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyridine-2,4-dione is CCC1(CC)OC2[C@@H](O1)[C@@H](CO)O[C@H]2n1cc(F)c(=O)[nH]c1=O.CCOC(=O)CCC1(C)OC2C(O1)[C@@H](CO)O[C@H]2n1cc(F)c(=O)[nH]c1=O.O=C1CC(=O)N([C@@H]2O[C@H](CO)C3OC4(CCCCCCCCCCC4)OC32)C=C1F.

What is the InChIKey of 1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione;ethyl 3-[(4R,6R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate;5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyridine-2,4-dione?

The InChIKey is GVGZWEWHLPNCLX-SJTSGZMYSA-N. The full InChI is InChI=1S/C22H32FNO6.C16H21FN2O8.C14H19FN2O6/c23-15-13-24(18(27)12-16(15)26)21-20-19(17(14-25)28-21)29-22(30-20)10-8-6-4-2-1-3-5-7-9-11-22;1-3-24-10(21)4-5-16(2)26-11-9(7-20)25-14(12(11)27-16)19-6-8(17)13(22)18-15(19)23;1-3-14(4-2)22-9-8(6-18)21-12(10(9)23-14)17-5-7(15)11(19)16-13(17)20/h13,17,19-21,25H,1-12,14H2;6,9,11-12,14,20H,3-5,7H2,1-2H3,(H,18,22,23);5,8-10,12,18H,3-4,6H2,1-2H3,(H,16,19,20)/t17-,19?,20?,21-;9-,11?,12?,14-,16?;8-,9+,10?,12-/m111/s1.

What are the key properties of 1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione;ethyl 3-[(4R,6R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate;5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyridine-2,4-dione?

1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione;ethyl 3-[(4R,6R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate;5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyridine-2,4-dione has a molecular weight of 1144.16 g/mol, XLogP of 2.38, 12 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione;ethyl 3-[(4R,6R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate;5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyridine-2,4-dione is sourced from PubChem (CID 158376629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).