(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-[4-(dimethylcarbamoyl)-2-nitrophenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C67H90I2N6O15Si — CID 159391935

About (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-[4-(dimethylcarbamoyl)-2-nitrophenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-[4-(dimethylcarbamoyl)-2-nitrophenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 159391935) has the molecular formula C67H90I2N6O15Si and a molecular weight of 1501.38 g/mol. Its IUPAC name is (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-[4-(dimethylcarbamoyl)-2-nitrophenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-[4-(dimethylcarbamoyl)-2-nitrophenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 159391935
• Molecular Formula: C67H90I2N6O15Si
• Molecular Weight: 1501.38 g/mol
• Exact Mass: 1500.43
• IUPAC Name: (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-[4-(dimethylcarbamoyl)-2-nitrophenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO)ON2Cc1cccc(I)c1.C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)ON2Cc1cccc(I)c1.C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(-c3ccc(C(=O)N(C)C)cc3[N+](=O)[O-])c2)C[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C33H44N4O7.C20H30INO4Si.C14H16INO4/c1-18-25-14-23(33(25,3)4)15-26(18)34-31(40)30-29(19(2)39)28(17-38)44-36(30)16-20-8-7-9-21(12-20)24-11-10-22(32(41)35(5)6)13-27(24)37(42)43;1-13-17-16(12-24-27(5,6)20(2,3)4)26-22(18(17)19(23)25-13)11-14-8-7-9-15(21)10-14;1-8-12-11(7-17)20-16(13(12)14(18)19-8)6-9-3-2-4-10(15)5-9/h7-13,18-19,23,25-26,28-30,38-39H,14-17H2,1-6H3,(H,34,40);7-10,13,16-18H,11-12H2,1-6H3;2-5,8,11-13,17H,6-7H2,1H3/t18-,19-,23+,25-,26-,28-,29+,30-;13-,16-,17+,18-;8-,11-,12+,13-/m000/s1
• InChIKey: LMFNOYDEZAQTTA-YHPSZJEZSA-N
• XLogP: 9.31
• TPSA: 252.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.38
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-[4-(dimethylcarbamoyl)-2-nitrophenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 159391935) is (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-[4-(dimethylcarbamoyl)-2-nitrophenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

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

The canonical SMILES for (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-[4-(dimethylcarbamoyl)-2-nitrophenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO)ON2Cc1cccc(I)c1.C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)ON2Cc1cccc(I)c1.C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(-c3ccc(C(=O)N(C)C)cc3[N+](=O)[O-])c2)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-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-[4-(dimethylcarbamoyl)-2-nitrophenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is LMFNOYDEZAQTTA-YHPSZJEZSA-N. The full InChI is InChI=1S/C33H44N4O7.C20H30INO4Si.C14H16INO4/c1-18-25-14-23(33(25,3)4)15-26(18)34-31(40)30-29(19(2)39)28(17-38)44-36(30)16-20-8-7-9-21(12-20)24-11-10-22(32(41)35(5)6)13-27(24)37(42)43;1-13-17-16(12-24-27(5,6)20(2,3)4)26-22(18(17)19(23)25-13)11-14-8-7-9-15(21)10-14;1-8-12-11(7-17)20-16(13(12)14(18)19-8)6-9-3-2-4-10(15)5-9/h7-13,18-19,23,25-26,28-30,38-39H,14-17H2,1-6H3,(H,34,40);7-10,13,16-18H,11-12H2,1-6H3;2-5,8,11-13,17H,6-7H2,1H3/t18-,19-,23+,25-,26-,28-,29+,30-;13-,16-,17+,18-;8-,11-,12+,13-/m000/s1.

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

(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-[4-(dimethylcarbamoyl)-2-nitrophenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 1501.38 g/mol, XLogP of 9.31, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-[4-(dimethylcarbamoyl)-2-nitrophenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 159391935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).