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

C77H104I2N10O28 — CID 159807433

About 1-[(3aR,4R,6aR)-6,6-diethyl-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-3a,6-dimethylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-6-(iodomethyl)-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)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(iodomethyl)-15-methylspiro[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-[(3aR,4R,6aR)-6,6-diethyl-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-3a,6-dimethylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-6-(iodomethyl)-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)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(iodomethyl)-15-methylspiro[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 159807433) has the molecular formula C77H104I2N10O28 and a molecular weight of 1871.53 g/mol. Its IUPAC name is 1-[(3aR,4R,6aR)-6,6-diethyl-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-3a,6-dimethylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-6-(iodomethyl)-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)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(iodomethyl)-15-methylspiro[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-[(3aR,4R,6aR)-6,6-diethyl-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-3a,6-dimethylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-6-(iodomethyl)-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)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(iodomethyl)-15-methylspiro[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: 159807433
• Molecular Formula: C77H104I2N10O28
• Molecular Weight: 1871.53 g/mol
• Exact Mass: 1870.51
• IUPAC Name: 1-[(3aR,4R,6aR)-6,6-diethyl-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-3a,6-dimethylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-6-(iodomethyl)-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)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(iodomethyl)-15-methylspiro[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@]2(C)OC3(CCCC3)O[C@H]12.C[C@@]12OC3(CCCC3)O[C@@H]1[C@@](C)(CO)O[C@H]2n1ccc(=O)[nH]c1=O.C[C@@]12OC3(CCCC3)O[C@@H]1[C@@]1(CI)COc3nc(=O)ccn3[C@@H]2O1.C[C@@]12OC3(CCCC3)O[C@@H]1[C@](CO)(CI)O[C@H]2n1ccc(=O)[nH]c1=O.C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](C)(CO)[C@H]1O
• InChI: InChI=1S/C18H26N2O5.C16H21IN2O6.C16H19IN2O5.C16H22N2O6.C11H16N2O6/c1-4-17(5-2)13-16(3,25-18(23-13)9-6-7-10-18)14(24-17)20-11-8-12(21)19-15(20)22;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;1-14-11(22-16(24-14)5-2-3-6-16)15(8-17)9-21-13-18-10(20)4-7-19(13)12(14)23-15;1-14(9-19)11-15(2,24-16(22-11)6-3-4-7-16)12(23-14)18-8-5-10(20)17-13(18)21;1-10(5-14)7(16)11(2,18)8(19-10)13-4-3-6(15)12-9(13)17/h8,11,13-14H,4-7,9-10H2,1-3H3,(H,19,21,22);4,7,11-12,20H,2-3,5-6,8-9H2,1H3,(H,18,21,22);4,7,11-12H,2-3,5-6,8-9H2,1H3;5,8,11-12,19H,3-4,6-7,9H2,1-2H3,(H,17,20,21);3-4,7-8,14,16,18H,5H2,1-2H3,(H,12,15,17)/t13-,14+,16+;2*11-,12+,14+,15+;11-,12-,14-,15-;7-,8-,10-,11-/m00011/s1
• InChIKey: NKORXLJTIFJHHR-YMQUCADISA-N
• XLogP: 2.72
• TPSA: 484.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 11
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1871.53
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6aR)-6,6-diethyl-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-3a,6-dimethylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-6-(iodomethyl)-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)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(iodomethyl)-15-methylspiro[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-[(3aR,4R,6aR)-6,6-diethyl-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-3a,6-dimethylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-6-(iodomethyl)-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)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(iodomethyl)-15-methylspiro[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 159807433) is 1-[(3aR,4R,6aR)-6,6-diethyl-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-3a,6-dimethylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-6-(iodomethyl)-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)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(iodomethyl)-15-methylspiro[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-[(3aR,4R,6aR)-6,6-diethyl-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-3a,6-dimethylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-6-(iodomethyl)-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)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(iodomethyl)-15-methylspiro[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-[(3aR,4R,6aR)-6,6-diethyl-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-3a,6-dimethylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-6-(iodomethyl)-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)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(iodomethyl)-15-methylspiro[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@]2(C)OC3(CCCC3)O[C@H]12.C[C@@]12OC3(CCCC3)O[C@@H]1[C@@](C)(CO)O[C@H]2n1ccc(=O)[nH]c1=O.C[C@@]12OC3(CCCC3)O[C@@H]1[C@@]1(CI)COc3nc(=O)ccn3[C@@H]2O1.C[C@@]12OC3(CCCC3)O[C@@H]1[C@](CO)(CI)O[C@H]2n1ccc(=O)[nH]c1=O.C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](C)(CO)[C@H]1O.

What is the InChIKey of 1-[(3aR,4R,6aR)-6,6-diethyl-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-3a,6-dimethylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-6-(iodomethyl)-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)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(iodomethyl)-15-methylspiro[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 NKORXLJTIFJHHR-YMQUCADISA-N. The full InChI is InChI=1S/C18H26N2O5.C16H21IN2O6.C16H19IN2O5.C16H22N2O6.C11H16N2O6/c1-4-17(5-2)13-16(3,25-18(23-13)9-6-7-10-18)14(24-17)20-11-8-12(21)19-15(20)22;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;1-14-11(22-16(24-14)5-2-3-6-16)15(8-17)9-21-13-18-10(20)4-7-19(13)12(14)23-15;1-14(9-19)11-15(2,24-16(22-11)6-3-4-7-16)12(23-14)18-8-5-10(20)17-13(18)21;1-10(5-14)7(16)11(2,18)8(19-10)13-4-3-6(15)12-9(13)17/h8,11,13-14H,4-7,9-10H2,1-3H3,(H,19,21,22);4,7,11-12,20H,2-3,5-6,8-9H2,1H3,(H,18,21,22);4,7,11-12H,2-3,5-6,8-9H2,1H3;5,8,11-12,19H,3-4,6-7,9H2,1-2H3,(H,17,20,21);3-4,7-8,14,16,18H,5H2,1-2H3,(H,12,15,17)/t13-,14+,16+;2*11-,12+,14+,15+;11-,12-,14-,15-;7-,8-,10-,11-/m00011/s1.

What are the key properties of 1-[(3aR,4R,6aR)-6,6-diethyl-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-3a,6-dimethylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-6-(iodomethyl)-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)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(iodomethyl)-15-methylspiro[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-[(3aR,4R,6aR)-6,6-diethyl-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-3a,6-dimethylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-6-(iodomethyl)-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)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(iodomethyl)-15-methylspiro[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 1871.53 g/mol, XLogP of 2.72, 11 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,6aR)-6,6-diethyl-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-3a,6-dimethylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-6-(iodomethyl)-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)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]pyrimidine-2,4-dione;(1R,10R,11S,15R)-10-(iodomethyl)-15-methylspiro[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 159807433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).