[(1E,3R)-1-iodohexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-but-3-enyloxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate

C32H55IO5Si — CID 71681607

About [(1E,3R)-1-iodohexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-but-3-enyloxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate

[(1E,3R)-1-iodohexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-but-3-enyloxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate (PubChem CID 71681607) has the molecular formula C32H55IO5Si and a molecular weight of 674.78 g/mol. Its IUPAC name is [(1E,3R)-1-iodohexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-but-3-enyloxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate.

Molecular Properties

• Compound Name: [(1E,3R)-1-iodohexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-but-3-enyloxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
• PubChem CID: 71681607
• Molecular Formula: C32H55IO5Si
• Molecular Weight: 674.78 g/mol
• Exact Mass: 674.29
• IUPAC Name: [(1E,3R)-1-iodohexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-but-3-enyloxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
• SMILES: C=CCC[C@H]1CCC[C@@H](C[C@H]2C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CC(=O)O[C@@H](/C=C/I)CC=C)O2)O1
• InChI: InChI=1S/C32H55IO5Si/c1-9-11-14-27-15-12-16-28(35-27)19-29-20-31(38-39(23(3)4,24(5)6)25(7)8)21-30(36-29)22-32(34)37-26(13-10-2)17-18-33/h9-10,17-18,23-31H,1-2,11-16,19-22H2,3-8H3/b18-17+/t26-,27+,28+,29+,30+,31-/m1/s1
• InChIKey: RHSPDEYHMUSDIQ-BDSMTXNQSA-N
• XLogP: 9.22
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.78
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1E,3R)-1-iodohexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-but-3-enyloxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate?

The IUPAC name of [(1E,3R)-1-iodohexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-but-3-enyloxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate (CID 71681607) is [(1E,3R)-1-iodohexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-but-3-enyloxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate.

What is the SMILES notation for [(1E,3R)-1-iodohexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-but-3-enyloxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate?

The canonical SMILES for [(1E,3R)-1-iodohexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-but-3-enyloxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate is C=CCC[C@H]1CCC[C@@H](C[C@H]2C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CC(=O)O[C@@H](/C=C/I)CC=C)O2)O1.

What is the InChIKey of [(1E,3R)-1-iodohexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-but-3-enyloxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate?

The InChIKey is RHSPDEYHMUSDIQ-BDSMTXNQSA-N. The full InChI is InChI=1S/C32H55IO5Si/c1-9-11-14-27-15-12-16-28(35-27)19-29-20-31(38-39(23(3)4,24(5)6)25(7)8)21-30(36-29)22-32(34)37-26(13-10-2)17-18-33/h9-10,17-18,23-31H,1-2,11-16,19-22H2,3-8H3/b18-17+/t26-,27+,28+,29+,30+,31-/m1/s1.

What are the key properties of [(1E,3R)-1-iodohexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-but-3-enyloxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate?

[(1E,3R)-1-iodohexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-but-3-enyloxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate has a molecular weight of 674.78 g/mol, XLogP of 9.22, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E,3R)-1-iodohexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-but-3-enyloxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate is sourced from PubChem (CID 71681607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).