1-[(3aS,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4S,6R,6aR)-4-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione

C79H93F3I2N6O33 — CID 158571341

About 1-[(3aS,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4S,6R,6aR)-4-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione

1-[(3aS,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4S,6R,6aR)-4-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione (PubChem CID 158571341) has the molecular formula C79H93F3I2N6O33 and a molecular weight of 1965.42 g/mol. Its IUPAC name is 1-[(3aS,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4S,6R,6aR)-4-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(3aS,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4S,6R,6aR)-4-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
• PubChem CID: 158571341
• Molecular Formula: C79H93F3I2N6O33
• Molecular Weight: 1965.42 g/mol
• Exact Mass: 1964.38
• IUPAC Name: 1-[(3aS,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4S,6R,6aR)-4-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
• SMILES: C=C1O[C@@H](N2C=CC(=O)CC2=O)[C@@H]2OC(C)(C)O[C@H]12.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CI)O[C@H]2N1C=CC(=O)CC1=O.CC1(C)O[C@H]2[C@H](N3C=CC(=O)CC3=O)O[C@](F)(CI)[C@H]2O1.CC1(C)O[C@H]2[C@H](N3C=CC(=O)CC3=O)O[C@](F)(COCc3ccccc3)[C@H]2O1.O=C1C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)C1.O=C1C=CN([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)C(=O)C1
• InChI: InChI=1S/C20H22FNO6.C13H15FINO5.C13H16INO5.C13H15NO5.C10H12FNO6.C10H13NO6/c1-19(2)26-16-17(27-19)20(21,12-25-11-13-6-4-3-5-7-13)28-18(16)22-9-8-14(23)10-15(22)24;1-12(2)19-9-10(20-12)13(14,6-15)21-11(9)16-4-3-7(17)5-8(16)18;1-13(2)19-10-8(6-14)18-12(11(10)20-13)15-4-3-7(16)5-9(15)17;1-7-10-11(19-13(2,3)18-10)12(17-7)14-5-4-8(15)6-9(14)16;11-10(4-13)8(17)7(16)9(18-10)12-2-1-5(14)3-6(12)15;12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h3-9,16-18H,10-12H2,1-2H3;3-4,9-11H,5-6H2,1-2H3;3-4,8,10-12H,5-6H2,1-2H3;4-5,10-12H,1,6H2,2-3H3;1-2,7-9,13,16-17H,3-4H2;1-2,6,8-10,12,15-16H,3-4H2/t16-,17+,18-,20-;9-,10+,11-,13-;8-,10-,11-,12-;10-,11-,12-;7-,8+,9-,10-;6-,8-,9-,10-/m111111/s1
• InChIKey: HSCROCZQNNEYIQ-JFRGMBESSA-N
• XLogP: 0.79
• TPSA: 484.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 14
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1965.42
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4S,6R,6aR)-4-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?

The IUPAC name of 1-[(3aS,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4S,6R,6aR)-4-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione (CID 158571341) is 1-[(3aS,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4S,6R,6aR)-4-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione.

What is the SMILES notation for 1-[(3aS,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4S,6R,6aR)-4-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?

The canonical SMILES for 1-[(3aS,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4S,6R,6aR)-4-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione is C=C1O[C@@H](N2C=CC(=O)CC2=O)[C@@H]2OC(C)(C)O[C@H]12.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CI)O[C@H]2N1C=CC(=O)CC1=O.CC1(C)O[C@H]2[C@H](N3C=CC(=O)CC3=O)O[C@](F)(CI)[C@H]2O1.CC1(C)O[C@H]2[C@H](N3C=CC(=O)CC3=O)O[C@](F)(COCc3ccccc3)[C@H]2O1.O=C1C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)C1.O=C1C=CN([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)C(=O)C1.

What is the InChIKey of 1-[(3aS,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4S,6R,6aR)-4-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?

The InChIKey is HSCROCZQNNEYIQ-JFRGMBESSA-N. The full InChI is InChI=1S/C20H22FNO6.C13H15FINO5.C13H16INO5.C13H15NO5.C10H12FNO6.C10H13NO6/c1-19(2)26-16-17(27-19)20(21,12-25-11-13-6-4-3-5-7-13)28-18(16)22-9-8-14(23)10-15(22)24;1-12(2)19-9-10(20-12)13(14,6-15)21-11(9)16-4-3-7(17)5-8(16)18;1-13(2)19-10-8(6-14)18-12(11(10)20-13)15-4-3-7(16)5-9(15)17;1-7-10-11(19-13(2,3)18-10)12(17-7)14-5-4-8(15)6-9(14)16;11-10(4-13)8(17)7(16)9(18-10)12-2-1-5(14)3-6(12)15;12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h3-9,16-18H,10-12H2,1-2H3;3-4,9-11H,5-6H2,1-2H3;3-4,8,10-12H,5-6H2,1-2H3;4-5,10-12H,1,6H2,2-3H3;1-2,7-9,13,16-17H,3-4H2;1-2,6,8-10,12,15-16H,3-4H2/t16-,17+,18-,20-;9-,10+,11-,13-;8-,10-,11-,12-;10-,11-,12-;7-,8+,9-,10-;6-,8-,9-,10-/m111111/s1.

What are the key properties of 1-[(3aS,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4S,6R,6aR)-4-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?

1-[(3aS,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4S,6R,6aR)-4-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione has a molecular weight of 1965.42 g/mol, XLogP of 0.79, 14 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4S,6R,6aR)-4-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione is sourced from PubChem (CID 158571341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).