tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-6-[(1S)-3-iodo-1-phenylmethoxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane

C31H47IO4Si — CID 134853562

About tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-6-[(1S)-3-iodo-1-phenylmethoxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane

tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-6-[(1S)-3-iodo-1-phenylmethoxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane (PubChem CID 134853562) has the molecular formula C31H47IO4Si and a molecular weight of 638.70 g/mol. Its IUPAC name is tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-6-[(1S)-3-iodo-1-phenylmethoxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-6-[(1S)-3-iodo-1-phenylmethoxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane
• PubChem CID: 134853562
• Molecular Formula: C31H47IO4Si
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.23
• IUPAC Name: tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-6-[(1S)-3-iodo-1-phenylmethoxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane
• SMILES: C[C@H](CCC/C=C/C=C/[C@H]1C[C@H]([C@H](C#CI)OCc2ccccc2)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C31H47IO4Si/c1-25(36-37(7,8)30(2,3)4)17-13-10-9-11-16-20-27-23-29(35-31(5,6)34-27)28(21-22-32)33-24-26-18-14-12-15-19-26/h9,11-12,14-16,18-20,25,27-29H,10,13,17,23-24H2,1-8H3/b11-9+,20-16+/t25-,27+,28+,29-/m1/s1
• InChIKey: HATIRYCLPZEGLE-OEUOFJANSA-N
• XLogP: 8.57
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.70
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-6-[(1S)-3-iodo-1-phenylmethoxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-6-[(1S)-3-iodo-1-phenylmethoxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane (CID 134853562) is tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-6-[(1S)-3-iodo-1-phenylmethoxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-6-[(1S)-3-iodo-1-phenylmethoxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-6-[(1S)-3-iodo-1-phenylmethoxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane is C[C@H](CCC/C=C/C=C/[C@H]1C[C@H]([C@H](C#CI)OCc2ccccc2)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-6-[(1S)-3-iodo-1-phenylmethoxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane?

The InChIKey is HATIRYCLPZEGLE-OEUOFJANSA-N. The full InChI is InChI=1S/C31H47IO4Si/c1-25(36-37(7,8)30(2,3)4)17-13-10-9-11-16-20-27-23-29(35-31(5,6)34-27)28(21-22-32)33-24-26-18-14-12-15-19-26/h9,11-12,14-16,18-20,25,27-29H,10,13,17,23-24H2,1-8H3/b11-9+,20-16+/t25-,27+,28+,29-/m1/s1.

What are the key properties of tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-6-[(1S)-3-iodo-1-phenylmethoxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane?

tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-6-[(1S)-3-iodo-1-phenylmethoxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane has a molecular weight of 638.70 g/mol, XLogP of 8.57, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-6-[(1S)-3-iodo-1-phenylmethoxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 134853562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).