(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;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide

C35H50I2N2O9Si — CID 159493199

About (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;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide

(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;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide (PubChem CID 159493199) has the molecular formula C35H50I2N2O9Si and a molecular weight of 924.68 g/mol. Its IUPAC name is (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;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide.

Molecular Properties

• Compound Name: (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;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide
• PubChem CID: 159493199
• Molecular Formula: C35H50I2N2O9Si
• Molecular Weight: 924.68 g/mol
• Exact Mass: 924.14
• IUPAC Name: (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;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide
• SMILES: COC(=O)/C=[N+](\[O-])Cc1cccc(I)c1.C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO)ON2Cc1cccc(I)c1.C[C@H](O)/C=C\CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C14H16INO4.C11H24O2Si.C10H10INO3/c1-8-12-11(7-17)20-16(13(12)14(18)19-8)6-9-3-2-4-10(15)5-9;1-10(12)8-7-9-13-14(5,6)11(2,3)4;1-15-10(13)7-12(14)6-8-3-2-4-9(11)5-8/h2-5,8,11-13,17H,6-7H2,1H3;7-8,10,12H,9H2,1-6H3;2-5,7H,6H2,1H3/b;8-7-;12-7-/t8-,11-,12+,13-;10-;/m00./s1
• InChIKey: LYLKYGDJMAPCOB-WHYVVLNFSA-N
• XLogP: 5.82
• TPSA: 140.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(hydroxymethyl)-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide?

The IUPAC name of (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;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide (CID 159493199) is (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;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide.

What is the SMILES notation for (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;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide?

The canonical SMILES for (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;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide is COC(=O)/C=[N+](\[O-])Cc1cccc(I)c1.C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO)ON2Cc1cccc(I)c1.C[C@H](O)/C=C\CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (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;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide?

The InChIKey is LYLKYGDJMAPCOB-WHYVVLNFSA-N. The full InChI is InChI=1S/C14H16INO4.C11H24O2Si.C10H10INO3/c1-8-12-11(7-17)20-16(13(12)14(18)19-8)6-9-3-2-4-10(15)5-9;1-10(12)8-7-9-13-14(5,6)11(2,3)4;1-15-10(13)7-12(14)6-8-3-2-4-9(11)5-8/h2-5,8,11-13,17H,6-7H2,1H3;7-8,10,12H,9H2,1-6H3;2-5,7H,6H2,1H3/b;8-7-;12-7-/t8-,11-,12+,13-;10-;/m00./s1.

What are the key properties of (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;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide?

(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;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide has a molecular weight of 924.68 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide is sourced from PubChem (CID 159493199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).