tert-butyl-[4-[(3R,4S,5R,6S)-2-ethenyl-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxybut-2-ynoxy]-dimethylsilane

C32H44O6Si — CID 100970687

About tert-butyl-[4-[(3R,4S,5R,6S)-2-ethenyl-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxybut-2-ynoxy]-dimethylsilane

tert-butyl-[4-[(3R,4S,5R,6S)-2-ethenyl-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxybut-2-ynoxy]-dimethylsilane (PubChem CID 100970687) has the molecular formula C32H44O6Si and a molecular weight of 552.78 g/mol. Its IUPAC name is tert-butyl-[4-[(3R,4S,5R,6S)-2-ethenyl-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxybut-2-ynoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[4-[(3R,4S,5R,6S)-2-ethenyl-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxybut-2-ynoxy]-dimethylsilane
• PubChem CID: 100970687
• Molecular Formula: C32H44O6Si
• Molecular Weight: 552.78 g/mol
• Exact Mass: 552.29
• IUPAC Name: tert-butyl-[4-[(3R,4S,5R,6S)-2-ethenyl-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxybut-2-ynoxy]-dimethylsilane
• SMILES: C=CC1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCC#CCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C32H44O6Si/c1-8-27-28(34-21-15-16-22-37-39(6,7)32(2,3)4)29(35-23-25-17-11-9-12-18-25)30(31(33-5)38-27)36-24-26-19-13-10-14-20-26/h8-14,17-20,27-31H,1,21-24H2,2-7H3/t27?,28-,29+,30-,31+/m1/s1
• InChIKey: CTNNUAJTDMMMTC-VEOMERKBSA-N
• XLogP: 6.12
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.78
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[(3R,4S,5R,6S)-2-ethenyl-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxybut-2-ynoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[4-[(3R,4S,5R,6S)-2-ethenyl-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxybut-2-ynoxy]-dimethylsilane (CID 100970687) is tert-butyl-[4-[(3R,4S,5R,6S)-2-ethenyl-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxybut-2-ynoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[4-[(3R,4S,5R,6S)-2-ethenyl-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxybut-2-ynoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[4-[(3R,4S,5R,6S)-2-ethenyl-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxybut-2-ynoxy]-dimethylsilane is C=CC1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCC#CCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[4-[(3R,4S,5R,6S)-2-ethenyl-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxybut-2-ynoxy]-dimethylsilane?

The InChIKey is CTNNUAJTDMMMTC-VEOMERKBSA-N. The full InChI is InChI=1S/C32H44O6Si/c1-8-27-28(34-21-15-16-22-37-39(6,7)32(2,3)4)29(35-23-25-17-11-9-12-18-25)30(31(33-5)38-27)36-24-26-19-13-10-14-20-26/h8-14,17-20,27-31H,1,21-24H2,2-7H3/t27?,28-,29+,30-,31+/m1/s1.

What are the key properties of tert-butyl-[4-[(3R,4S,5R,6S)-2-ethenyl-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxybut-2-ynoxy]-dimethylsilane?

tert-butyl-[4-[(3R,4S,5R,6S)-2-ethenyl-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxybut-2-ynoxy]-dimethylsilane has a molecular weight of 552.78 g/mol, XLogP of 6.12, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[4-[(3R,4S,5R,6S)-2-ethenyl-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxybut-2-ynoxy]-dimethylsilane is sourced from PubChem (CID 100970687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).