[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate

C27H28F3NO7S — CID 71499553

IUPAC[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Sc2ccc(C)cc2)[C@H](/N=C/c2ccccc2C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H28F3NO7S/c1-15-9-11-20(12-10-15)39-26-23(31-13-19-7-5-6-8-21(19)27(28,29)30)25(37-18(4)34)24(36-17(3)33)22(38-26)14-35-16(2)32/h5-13,22-26H,14H2,1-4H3/b31-13+/t22-,23-,24-,25-,26-/m1/s1
InChIKeyNOIXXWKHCLTXGL-NUUXCBHFSA-N
MW567.58 g/mol
LogP4.75
Rot. Bonds8

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate (PubChem CID 71499553) has the molecular formula C27H28F3NO7S and a molecular weight of 567.58 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
PubChem CID71499553
Molecular FormulaC27H28F3NO7S
Molecular Weight567.58 g/mol
Exact Mass567.15
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Sc2ccc(C)cc2)[C@H](/N=C/c2ccccc2C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H28F3NO7S/c1-15-9-11-20(12-10-15)39-26-23(31-13-19-7-5-6-8-21(19)27(28,29)30)25(37-18(4)34)24(36-17(3)33)22(38-26)14-35-16(2)32/h5-13,22-26H,14H2,1-4H3/b31-13+/t22-,23-,24-,25-,26-/m1/s1
InChIKeyNOIXXWKHCLTXGL-NUUXCBHFSA-N
XLogP4.75
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.58
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
CID 102430423
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 136867113
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468221
[(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate
CID 71500108
[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 163587991
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate (CID 71499553) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Sc2ccc(C)cc2)[C@H](/N=C/c2ccccc2C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate?
The InChIKey is NOIXXWKHCLTXGL-NUUXCBHFSA-N. The full InChI is InChI=1S/C27H28F3NO7S/c1-15-9-11-20(12-10-15)39-26-23(31-13-19-7-5-6-8-21(19)27(28,29)30)25(37-18(4)34)24(36-17(3)33)22(38-26)14-35-16(2)32/h5-13,22-26H,14H2,1-4H3/b31-13+/t22-,23-,24-,25-,26-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate has a molecular weight of 567.58 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 71499553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).