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

C20H22F3NO8S — CID 59624113

IUPAC[(3R,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Sc2ccccc2)C(NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H22F3NO8S/c1-10(25)29-9-14-16(30-11(2)26)17(31-12(3)27)15(24-19(28)20(21,22)23)18(32-14)33-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3,(H,24,28)/t14?,15?,16-,17+,18-/m0/s1
InChIKeyBCUSMKIGPDPBIG-YOHUBWIESA-N
MW493.46 g/mol
LogP1.98
Rot. Bonds7

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

[(3R,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 59624113) has the molecular formula C20H22F3NO8S and a molecular weight of 493.46 g/mol. Its IUPAC name is [(3R,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID59624113
Molecular FormulaC20H22F3NO8S
Molecular Weight493.46 g/mol
Exact Mass493.10
IUPAC Name[(3R,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Sc2ccccc2)C(NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H22F3NO8S/c1-10(25)29-9-14-16(30-11(2)26)17(31-12(3)27)15(24-19(28)20(21,22)23)18(32-14)33-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3,(H,24,28)/t14?,15?,16-,17+,18-/m0/s1
InChIKeyBCUSMKIGPDPBIG-YOHUBWIESA-N
XLogP1.98
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 51.98
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 [(3R,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (CID 59624113) is [(3R,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Sc2ccccc2)C(NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is BCUSMKIGPDPBIG-YOHUBWIESA-N. The full InChI is InChI=1S/C20H22F3NO8S/c1-10(25)29-9-14-16(30-11(2)26)17(31-12(3)27)15(24-19(28)20(21,22)23)18(32-14)33-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3,(H,24,28)/t14?,15?,16-,17+,18-/m0/s1.
What are the key properties of [(3R,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
[(3R,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 493.46 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 59624113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).