[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-trimethylsilylethynyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate

C32H37ClO9Si — CID 71117136

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-trimethylsilylethynyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-trimethylsilylethynyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 71117136) has the molecular formula C32H37ClO9Si and a molecular weight of 629.18 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-trimethylsilylethynyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-trimethylsilylethynyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 71117136
• Molecular Formula: C32H37ClO9Si
• Molecular Weight: 629.18 g/mol
• Exact Mass: 628.19
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-trimethylsilylethynyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C#C[Si](C)(C)C)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C32H37ClO9Si/c1-19(34)38-18-28-30(39-20(2)35)32(41-22(4)37)31(40-21(3)36)29(42-28)25-12-13-27(33)26(17-25)16-24-10-8-23(9-11-24)14-15-43(5,6)7/h8-13,17,28-32H,16,18H2,1-7H3/t28-,29+,30-,31+,32+/m1/s1
• InChIKey: VBADHBYRSQVHNC-OXFURMMHSA-N
• XLogP: 4.96
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.18
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-trimethylsilylethynyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-trimethylsilylethynyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate (CID 71117136) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-trimethylsilylethynyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-trimethylsilylethynyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-trimethylsilylethynyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C#C[Si](C)(C)C)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-trimethylsilylethynyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

The InChIKey is VBADHBYRSQVHNC-OXFURMMHSA-N. The full InChI is InChI=1S/C32H37ClO9Si/c1-19(34)38-18-28-30(39-20(2)35)32(41-22(4)37)31(40-21(3)36)29(42-28)25-12-13-27(33)26(17-25)16-24-10-8-23(9-11-24)14-15-43(5,6)7/h8-13,17,28-32H,16,18H2,1-7H3/t28-,29+,30-,31+,32+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-trimethylsilylethynyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-trimethylsilylethynyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 629.18 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-trimethylsilylethynyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 71117136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).