[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate

C21H22FNO10 — CID 67131557

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(O)(c2ccc(C#N)c(F)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H22FNO10/c1-10(24)29-9-17-18(30-11(2)25)19(31-12(3)26)20(32-13(4)27)21(28,33-17)15-6-5-14(8-23)16(22)7-15/h5-7,17-20,28H,9H2,1-4H3/t17-,18-,19+,20-,21?/m1/s1
InChIKeyYFYCOOHYXPFLFB-AWGDKMGJSA-N
MW467.40 g/mol
LogP0.60
Rot. Bonds6

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate (PubChem CID 67131557) has the molecular formula C21H22FNO10 and a molecular weight of 467.40 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate
PubChem CID67131557
Molecular FormulaC21H22FNO10
Molecular Weight467.40 g/mol
Exact Mass467.12
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(O)(c2ccc(C#N)c(F)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H22FNO10/c1-10(24)29-9-17-18(30-11(2)25)19(31-12(3)26)20(32-13(4)27)21(28,33-17)15-6-5-14(8-23)16(22)7-15/h5-7,17-20,28H,9H2,1-4H3/t17-,18-,19+,20-,21?/m1/s1
InChIKeyYFYCOOHYXPFLFB-AWGDKMGJSA-N
XLogP0.60
TPSA158.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131622
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 86602787
[(2R,3R,4S,5R)-6-[3-(bromomethyl)-4-(cyanomethyl)phenyl]-3,4,5-tris[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate
CID 141451778
methane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 158248126
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-cyclobutyloxyphenyl)methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 140524198
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131388
[(2R,3R,4S,5R,6R)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 69227069
[(2R,3R,4R,5R,6S)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 102050378
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethyl)-6-hydroxyoxan-2-yl]methyl acetate
CID 70529003
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(oxan-4-yloxy)phenyl]methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131587
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[3-[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 67041498

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate (CID 67131557) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(O)(c2ccc(C#N)c(F)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-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is YFYCOOHYXPFLFB-AWGDKMGJSA-N. The full InChI is InChI=1S/C21H22FNO10/c1-10(24)29-9-17-18(30-11(2)25)19(31-12(3)26)20(32-13(4)27)21(28,33-17)15-6-5-14(8-23)16(22)7-15/h5-7,17-20,28H,9H2,1-4H3/t17-,18-,19+,20-,21?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 467.40 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 67131557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).