2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde

C21H37IO4Si — CID 58351204

About 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde

2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde (PubChem CID 58351204) has the molecular formula C21H37IO4Si and a molecular weight of 508.51 g/mol. Its IUPAC name is 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde
• PubChem CID: 58351204
• Molecular Formula: C21H37IO4Si
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.15
• IUPAC Name: 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde
• SMILES: C[C@@H]1[C@H](C)[C@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)O[C@H]2CCC(CC=O)O[C@H]12
• InChI: InChI=1S/C21H37IO4Si/c1-14-15(2)20(18(10-12-22)26-27(6,7)21(3,4)5)25-17-9-8-16(11-13-23)24-19(14)17/h10,12-20H,8-9,11H2,1-7H3/b12-10+/t14-,15+,16?,17+,18+,19-,20-/m1/s1
• InChIKey: NNNWYYNSNJCAKY-RZYUBDLSSA-N
• XLogP: 5.50
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde?

The IUPAC name of 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde (CID 58351204) is 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde.

What is the SMILES notation for 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde?

The canonical SMILES for 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde is C[C@@H]1[C@H](C)[C@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)O[C@H]2CCC(CC=O)O[C@H]12.

What is the InChIKey of 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde?

The InChIKey is NNNWYYNSNJCAKY-RZYUBDLSSA-N. The full InChI is InChI=1S/C21H37IO4Si/c1-14-15(2)20(18(10-12-22)26-27(6,7)21(3,4)5)25-17-9-8-16(11-13-23)24-19(14)17/h10,12-20H,8-9,11H2,1-7H3/b12-10+/t14-,15+,16?,17+,18+,19-,20-/m1/s1.

What are the key properties of 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde?

2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde has a molecular weight of 508.51 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde is sourced from PubChem (CID 58351204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).