1-[(3aS,6R,6aR)-4,4-diethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(fluoromethyl)spiro[8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-diene-13,1'-cyclopentane]-5-one

C58H75F3N8O22 — CID 162260977

About 1-[(3aS,6R,6aR)-4,4-diethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(fluoromethyl)spiro[8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-diene-13,1'-cyclopentane]-5-one

1-[(3aS,6R,6aR)-4,4-diethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(fluoromethyl)spiro[8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-diene-13,1'-cyclopentane]-5-one (PubChem CID 162260977) has the molecular formula C58H75F3N8O22 and a molecular weight of 1293.27 g/mol. Its IUPAC name is 1-[(3aS,6R,6aR)-4,4-diethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(fluoromethyl)spiro[8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-diene-13,1'-cyclopentane]-5-one.

Molecular Properties

• Compound Name: 1-[(3aS,6R,6aR)-4,4-diethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(fluoromethyl)spiro[8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-diene-13,1'-cyclopentane]-5-one
• PubChem CID: 162260977
• Molecular Formula: C58H75F3N8O22
• Molecular Weight: 1293.27 g/mol
• Exact Mass: 1292.49
• IUPAC Name: 1-[(3aS,6R,6aR)-4,4-diethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(fluoromethyl)spiro[8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-diene-13,1'-cyclopentane]-5-one
• SMILES: CCC1(CC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC3(CCCC3)O[C@@H]21.C[C@@]12OC3(CCCC3)O[C@@H]1[C@](CO)(CF)O[C@H]2n1ccc(=O)[nH]c1=O.O=c1ccn([C@@H]2O[C@@](CO)(CF)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=c1ccn2c(n1)OC[C@@]1(CF)O[C@@H]2[C@@H]2OC3(CCCC3)O[C@@H]21
• InChI: InChI=1S/C17H24N2O5.C16H21FN2O6.C15H17FN2O5.C10H13FN2O6/c1-3-16(4-2)13-12(22-17(23-13)8-5-6-9-17)14(24-16)19-10-7-11(20)18-15(19)21;1-14-11(23-16(25-14)5-2-3-6-16)15(8-17,9-20)24-12(14)19-7-4-10(21)18-13(19)22;16-7-14-8-20-13-17-9(19)3-6-18(13)12(23-14)10-11(14)22-15(21-10)4-1-2-5-15;11-3-10(4-14)7(17)6(16)8(19-10)13-2-1-5(15)12-9(13)18/h7,10,12-14H,3-6,8-9H2,1-2H3,(H,18,20,21);4,7,11-12,20H,2-3,5-6,8-9H2,1H3,(H,18,21,22);3,6,10-12H,1-2,4-5,7-8H2;1-2,6-8,14,16-17H,3-4H2,(H,12,15,18)/t12-,13+,14-;11-,12+,14+,15+;10-,11+,12-,14-;6-,7+,8-,10-/m1011/s1
• InChIKey: ZZGBOMNHZLFBPD-ZYQSTITASA-N
• XLogP: 0.30
• TPSA: 381.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.27
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R,6aR)-4,4-diethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(fluoromethyl)spiro[8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-diene-13,1'-cyclopentane]-5-one?

The IUPAC name of 1-[(3aS,6R,6aR)-4,4-diethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(fluoromethyl)spiro[8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-diene-13,1'-cyclopentane]-5-one (CID 162260977) is 1-[(3aS,6R,6aR)-4,4-diethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(fluoromethyl)spiro[8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-diene-13,1'-cyclopentane]-5-one.

What is the SMILES notation for 1-[(3aS,6R,6aR)-4,4-diethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(fluoromethyl)spiro[8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-diene-13,1'-cyclopentane]-5-one?

The canonical SMILES for 1-[(3aS,6R,6aR)-4,4-diethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(fluoromethyl)spiro[8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-diene-13,1'-cyclopentane]-5-one is CCC1(CC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC3(CCCC3)O[C@@H]21.C[C@@]12OC3(CCCC3)O[C@@H]1[C@](CO)(CF)O[C@H]2n1ccc(=O)[nH]c1=O.O=c1ccn([C@@H]2O[C@@](CO)(CF)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=c1ccn2c(n1)OC[C@@]1(CF)O[C@@H]2[C@@H]2OC3(CCCC3)O[C@@H]21.

What is the InChIKey of 1-[(3aS,6R,6aR)-4,4-diethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(fluoromethyl)spiro[8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-diene-13,1'-cyclopentane]-5-one?

The InChIKey is ZZGBOMNHZLFBPD-ZYQSTITASA-N. The full InChI is InChI=1S/C17H24N2O5.C16H21FN2O6.C15H17FN2O5.C10H13FN2O6/c1-3-16(4-2)13-12(22-17(23-13)8-5-6-9-17)14(24-16)19-10-7-11(20)18-15(19)21;1-14-11(23-16(25-14)5-2-3-6-16)15(8-17,9-20)24-12(14)19-7-4-10(21)18-13(19)22;16-7-14-8-20-13-17-9(19)3-6-18(13)12(23-14)10-11(14)22-15(21-10)4-1-2-5-15;11-3-10(4-14)7(17)6(16)8(19-10)13-2-1-5(15)12-9(13)18/h7,10,12-14H,3-6,8-9H2,1-2H3,(H,18,20,21);4,7,11-12,20H,2-3,5-6,8-9H2,1H3,(H,18,21,22);3,6,10-12H,1-2,4-5,7-8H2;1-2,6-8,14,16-17H,3-4H2,(H,12,15,18)/t12-,13+,14-;11-,12+,14+,15+;10-,11+,12-,14-;6-,7+,8-,10-/m1011/s1.

What are the key properties of 1-[(3aS,6R,6aR)-4,4-diethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(fluoromethyl)spiro[8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-diene-13,1'-cyclopentane]-5-one?

1-[(3aS,6R,6aR)-4,4-diethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(fluoromethyl)spiro[8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-diene-13,1'-cyclopentane]-5-one has a molecular weight of 1293.27 g/mol, XLogP of 0.30, 10 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,6R,6aR)-4,4-diethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(fluoromethyl)spiro[8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-diene-13,1'-cyclopentane]-5-one is sourced from PubChem (CID 162260977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).