[(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate

C19H23FO7S — CID 145129074

IUPAC[(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(F)cc2)C(OC(C)=O)C(C)[C@H]1OC(C)=O
InChIInChI=1S/C19H23FO7S/c1-10-17(25-12(3)22)16(9-24-11(2)21)27-19(18(10)26-13(4)23)28-15-7-5-14(20)6-8-15/h5-8,10,16-19H,9H2,1-4H3/t10?,16?,17-,18?,19-/m1/s1
InChIKeyCJJVHDZDFADRBU-OHVXTMIKSA-N
MW414.45 g/mol
LogP2.71
Rot. Bonds6

About [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate

[(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate (PubChem CID 145129074) has the molecular formula C19H23FO7S and a molecular weight of 414.45 g/mol. Its IUPAC name is [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate
PubChem CID145129074
Molecular FormulaC19H23FO7S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Name[(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(F)cc2)C(OC(C)=O)C(C)[C@H]1OC(C)=O
InChIInChI=1S/C19H23FO7S/c1-10-17(25-12(3)22)16(9-24-11(2)21)27-19(18(10)26-13(4)23)28-15-7-5-14(20)6-8-15/h5-8,10,16-19H,9H2,1-4H3/t10?,16?,17-,18?,19-/m1/s1
InChIKeyCJJVHDZDFADRBU-OHVXTMIKSA-N
XLogP2.71
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate
CID 145128855
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-aminophenyl)sulfanyloxan-2-yl]methyl acetate
CID 13219105
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxyphenyl)sulfanyloxan-2-yl]methyl acetate
CID 70254649
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-chlorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124837344
[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 163587991
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate
CID 14260676
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate
CID 145129125
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 102265910

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate (CID 145129074) is [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2ccc(F)cc2)C(OC(C)=O)C(C)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate?
The InChIKey is CJJVHDZDFADRBU-OHVXTMIKSA-N. The full InChI is InChI=1S/C19H23FO7S/c1-10-17(25-12(3)22)16(9-24-11(2)21)27-19(18(10)26-13(4)23)28-15-7-5-14(20)6-8-15/h5-8,10,16-19H,9H2,1-4H3/t10?,16?,17-,18?,19-/m1/s1.
What are the key properties of [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate?
[(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate has a molecular weight of 414.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 145129074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).