(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol

C33H54ClF3O7Si4 — CID 131736385

About (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol

(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol (PubChem CID 131736385) has the molecular formula C33H54ClF3O7Si4 and a molecular weight of 767.58 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol
• PubChem CID: 131736385
• Molecular Formula: C33H54ClF3O7Si4
• Molecular Weight: 767.58 g/mol
• Exact Mass: 766.26
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol
• SMILES: C[Si](C)(C)OC[C@H]1O[C@@](O)(c2ccc(Cl)c(Cc3ccc(OCC(F)(F)F)cc3)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C
• InChI: InChI=1S/C33H54ClF3O7Si4/c1-45(2,3)40-21-28-29(42-46(4,5)6)30(43-47(7,8)9)31(44-48(10,11)12)33(38,41-28)25-15-18-27(34)24(20-25)19-23-13-16-26(17-14-23)39-22-32(35,36)37/h13-18,20,28-31,38H,19,21-22H2,1-12H3/t28-,29-,30+,31-,33+/m1/s1
• InChIKey: BHLFFENEZNJTHY-PAGFLGSUSA-N
• XLogP: 8.93
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.58
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
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 (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol (CID 131736385) is (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol is C[Si](C)(C)OC[C@H]1O[C@@](O)(c2ccc(Cl)c(Cc3ccc(OCC(F)(F)F)cc3)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol?

The InChIKey is BHLFFENEZNJTHY-PAGFLGSUSA-N. The full InChI is InChI=1S/C33H54ClF3O7Si4/c1-45(2,3)40-21-28-29(42-46(4,5)6)30(43-47(7,8)9)31(44-48(10,11)12)33(38,41-28)25-15-18-27(34)24(20-25)19-23-13-16-26(17-14-23)39-22-32(35,36)37/h13-18,20,28-31,38H,19,21-22H2,1-12H3/t28-,29-,30+,31-,33+/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol?

(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol has a molecular weight of 767.58 g/mol, XLogP of 8.93, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol is sourced from PubChem (CID 131736385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).