tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate

C31H46O6Si — CID 10918604

About tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate

tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate (PubChem CID 10918604) has the molecular formula C31H46O6Si and a molecular weight of 542.79 g/mol. Its IUPAC name is tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate
• PubChem CID: 10918604
• Molecular Formula: C31H46O6Si
• Molecular Weight: 542.79 g/mol
• Exact Mass: 542.31
• IUPAC Name: tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate
• SMILES: CO[C@@]1(CC(=O)OC(C)(C)C)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](O)C1(C)C
• InChI: InChI=1S/C31H46O6Si/c1-28(2,3)37-27(33)21-31(34-9)30(7,8)26(32)20-23(36-31)22-35-38(29(4,5)6,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,23,26,32H,20-22H2,1-9H3/t23-,26+,31-/m0/s1
• InChIKey: FGLMNPZXNSBDFO-OXVGDENJSA-N
• XLogP: 4.81
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.79
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate?

The IUPAC name of tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate (CID 10918604) is tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate?

The canonical SMILES for tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate is CO[C@@]1(CC(=O)OC(C)(C)C)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](O)C1(C)C.

What is the InChIKey of tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate?

The InChIKey is FGLMNPZXNSBDFO-OXVGDENJSA-N. The full InChI is InChI=1S/C31H46O6Si/c1-28(2,3)37-27(33)21-31(34-9)30(7,8)26(32)20-23(36-31)22-35-38(29(4,5)6,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,23,26,32H,20-22H2,1-9H3/t23-,26+,31-/m0/s1.

What are the key properties of tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate?

tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate has a molecular weight of 542.79 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate is sourced from PubChem (CID 10918604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).