(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(4R,5R)-2-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

C56H86Cl2I2N4O10Si — CID 160747694

About (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(4R,5R)-2-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(4R,5R)-2-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 160747694) has the molecular formula C56H86Cl2I2N4O10Si and a molecular weight of 1328.12 g/mol. Its IUPAC name is (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(4R,5R)-2-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

• Compound Name: (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(4R,5R)-2-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
• PubChem CID: 160747694
• Molecular Formula: C56H86Cl2I2N4O10Si
• Molecular Weight: 1328.12 g/mol
• Exact Mass: 1326.36
• IUPAC Name: (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(4R,5R)-2-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
• SMILES: COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)C2C(=O)N[C@H]2C[C@H]3CC([C@@H]2C)C3(C)C)ccc(Cl)c1I.COc1c(CN2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]3[C@H](C)OC(=O)[C@H]32)ccc(Cl)c1I.C[C@@H]1[C@@H](N)C[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H36ClIN2O5.C21H31ClINO5Si.C10H19N/c1-12-16-8-15(25(16,3)4)9-18(12)28-24(32)22-20(13(2)31)19(11-30)34-29(22)10-14-6-7-17(26)21(27)23(14)33-5;1-12-16-15(11-27-30(6,7)21(2,3)4)29-24(18(16)20(25)28-12)10-13-8-9-14(22)17(23)19(13)26-5;1-6-8-4-7(5-9(6)11)10(8,2)3/h6-7,12-13,15-16,18-20,22,30-31H,8-11H2,1-5H3,(H,28,32);8-9,12,15-16,18H,10-11H2,1-7H3;6-9H,4-5,11H2,1-3H3/t12-,13-,15+,16?,18-,19-,20+,22?;12-,15-,16+,18-;6-,7+,8-,9-/m000/s1
• InChIKey: RWKASYZGNZSYSG-XUOANNCDSA-N
• XLogP: 10.65
• TPSA: 174.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.12
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(4R,5R)-2-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?

The IUPAC name of (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(4R,5R)-2-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (CID 160747694) is (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(4R,5R)-2-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.

What is the SMILES notation for (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(4R,5R)-2-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?

The canonical SMILES for (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(4R,5R)-2-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)C2C(=O)N[C@H]2C[C@H]3CC([C@@H]2C)C3(C)C)ccc(Cl)c1I.COc1c(CN2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]3[C@H](C)OC(=O)[C@H]32)ccc(Cl)c1I.C[C@@H]1[C@@H](N)C[C@H]2C[C@@H]1C2(C)C.

What is the InChIKey of (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(4R,5R)-2-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?

The InChIKey is RWKASYZGNZSYSG-XUOANNCDSA-N. The full InChI is InChI=1S/C25H36ClIN2O5.C21H31ClINO5Si.C10H19N/c1-12-16-8-15(25(16,3)4)9-18(12)28-24(32)22-20(13(2)31)19(11-30)34-29(22)10-14-6-7-17(26)21(27)23(14)33-5;1-12-16-15(11-27-30(6,7)21(2,3)4)29-24(18(16)20(25)28-12)10-13-8-9-14(22)17(23)19(13)26-5;1-6-8-4-7(5-9(6)11)10(8,2)3/h6-7,12-13,15-16,18-20,22,30-31H,8-11H2,1-5H3,(H,28,32);8-9,12,15-16,18H,10-11H2,1-7H3;6-9H,4-5,11H2,1-3H3/t12-,13-,15+,16?,18-,19-,20+,22?;12-,15-,16+,18-;6-,7+,8-,9-/m000/s1.

What are the key properties of (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(4R,5R)-2-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?

(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(4R,5R)-2-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 1328.12 g/mol, XLogP of 10.65, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(4R,5R)-2-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 160747694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).