[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate

C38H49FO10Si — CID 123462576

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate (PubChem CID 123462576) has the molecular formula C38H49FO10Si and a molecular weight of 712.88 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
• PubChem CID: 123462576
• Molecular Formula: C38H49FO10Si
• Molecular Weight: 712.88 g/mol
• Exact Mass: 712.31
• IUPAC Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC(O)(c2ccc(F)c(C(C#C[Si](C(C)C)(C(C)C)C(C)C)c3ccccc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C38H49FO10Si/c1-22(2)50(23(3)4,24(5)6)19-18-31(29-14-12-11-13-15-29)32-20-30(16-17-33(32)39)38(44)37(48-28(10)43)36(47-27(9)42)35(46-26(8)41)34(49-38)21-45-25(7)40/h11-17,20,22-24,31,34-37,44H,21H2,1-10H3/t31?,34-,35-,36+,37-,38?/m1/s1
• InChIKey: IYFSZXFYKKYKMU-LHSWRDLUSA-N
• XLogP: 6.08
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.88
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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,4S,5R)-3,4,5-triacetyloxy-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate (CID 123462576) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(O)(c2ccc(F)c(C(C#C[Si](C(C)C)(C(C)C)C(C)C)c3ccccc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate?

The InChIKey is IYFSZXFYKKYKMU-LHSWRDLUSA-N. The full InChI is InChI=1S/C38H49FO10Si/c1-22(2)50(23(3)4,24(5)6)19-18-31(29-14-12-11-13-15-29)32-20-30(16-17-33(32)39)38(44)37(48-28(10)43)36(47-27(9)42)35(46-26(8)41)34(49-38)21-45-25(7)40/h11-17,20,22-24,31,34-37,44H,21H2,1-10H3/t31?,34-,35-,36+,37-,38?/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 712.88 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 123462576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).