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

C21H24F3NO8S — CID 171773776

IUPAC[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H24F3NO8S/c1-10-5-7-14(8-6-10)34-19-16(25-20(29)21(22,23)24)18(32-13(4)28)17(31-12(3)27)15(33-19)9-30-11(2)26/h5-8,15-19H,9H2,1-4H3,(H,25,29)/t15-,16-,17+,18-,19+/m1/s1
InChIKeyURLSDTSFVWYMFB-FQBWVUSXSA-N
MW507.48 g/mol
LogP2.29
Rot. Bonds7

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

[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 171773776) has the molecular formula C21H24F3NO8S and a molecular weight of 507.48 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID171773776
Molecular FormulaC21H24F3NO8S
Molecular Weight507.48 g/mol
Exact Mass507.12
IUPAC Name[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H24F3NO8S/c1-10-5-7-14(8-6-10)34-19-16(25-20(29)21(22,23)24)18(32-13(4)28)17(31-12(3)27)15(33-19)9-30-11(2)26/h5-8,15-19H,9H2,1-4H3,(H,25,29)/t15-,16-,17+,18-,19+/m1/s1
InChIKeyURLSDTSFVWYMFB-FQBWVUSXSA-N
XLogP2.29
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (CID 171773776) is [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is URLSDTSFVWYMFB-FQBWVUSXSA-N. The full InChI is InChI=1S/C21H24F3NO8S/c1-10-5-7-14(8-6-10)34-19-16(25-20(29)21(22,23)24)18(32-13(4)28)17(31-12(3)27)15(33-19)9-30-11(2)26/h5-8,15-19H,9H2,1-4H3,(H,25,29)/t15-,16-,17+,18-,19+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 507.48 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 171773776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).