[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate

C38H49FO10Si — CID 141319521

IUPAC[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]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(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=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/i7D,8D,9D,10D
InChIKeyIYFSZXFYKKYKMU-BSFILITHSA-N
MW716.91 g/mol
LogP6.08
Rot. Bonds15

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

[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate (PubChem CID 141319521) has the molecular formula C38H49FO10Si and a molecular weight of 716.91 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate
PubChem CID141319521
Molecular FormulaC38H49FO10Si
Molecular Weight716.91 g/mol
Exact Mass716.33
IUPAC Name[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]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(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=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/i7D,8D,9D,10D
InChIKeyIYFSZXFYKKYKMU-BSFILITHSA-N
XLogP6.08
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.91
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

Analyze [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate (CID 141319521) is [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate is [2H]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(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate?
The InChIKey is IYFSZXFYKKYKMU-BSFILITHSA-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/i7D,8D,9D,10D.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate?
[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate has a molecular weight of 716.91 g/mol, XLogP of 6.08, 15 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-tris[(2-deuterioacetyl)oxy]-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 141319521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).