tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(2,2-difluoroethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane

C49H57ClF2O7Si — CID 86685168

About tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(2,2-difluoroethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane

tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(2,2-difluoroethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane (PubChem CID 86685168) has the molecular formula C49H57ClF2O7Si and a molecular weight of 859.52 g/mol. Its IUPAC name is tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(2,2-difluoroethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(2,2-difluoroethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane
• PubChem CID: 86685168
• Molecular Formula: C49H57ClF2O7Si
• Molecular Weight: 859.52 g/mol
• Exact Mass: 858.35
• IUPAC Name: tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(2,2-difluoroethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane
• SMILES: CO[C@@]1(c2ccc(Cl)c(Cc3ccc(OCC(F)F)cc3)c2)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C49H57ClF2O7Si/c1-48(2,3)60(5,6)58-33-43-45(55-30-36-16-10-7-11-17-36)46(56-31-37-18-12-8-13-19-37)47(57-32-38-20-14-9-15-21-38)49(53-4,59-43)40-24-27-42(50)39(29-40)28-35-22-25-41(26-23-35)54-34-44(51)52/h7-27,29,43-47H,28,30-34H2,1-6H3/t43-,45-,46+,47-,49+/m1/s1
• InChIKey: AAOSMAPFCBMISF-QKFIWPOISA-N
• XLogP: 11.55
• TPSA: 64.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.52
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(2,2-difluoroethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(2,2-difluoroethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane (CID 86685168) is tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(2,2-difluoroethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(2,2-difluoroethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(2,2-difluoroethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane is CO[C@@]1(c2ccc(Cl)c(Cc3ccc(OCC(F)F)cc3)c2)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(2,2-difluoroethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane?

The InChIKey is AAOSMAPFCBMISF-QKFIWPOISA-N. The full InChI is InChI=1S/C49H57ClF2O7Si/c1-48(2,3)60(5,6)58-33-43-45(55-30-36-16-10-7-11-17-36)46(56-31-37-18-12-8-13-19-37)47(57-32-38-20-14-9-15-21-38)49(53-4,59-43)40-24-27-42(50)39(29-40)28-35-22-25-41(26-23-35)54-34-44(51)52/h7-27,29,43-47H,28,30-34H2,1-6H3/t43-,45-,46+,47-,49+/m1/s1.

What are the key properties of tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(2,2-difluoroethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane?

tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(2,2-difluoroethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane has a molecular weight of 859.52 g/mol, XLogP of 11.55, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(2,2-difluoroethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 86685168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).