[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate

C20H24Cl3NO8S — CID 40746907

IUPAC[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](N[C@@H](O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24Cl3NO8S/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/h4-8,14-19,24,28H,9H2,1-3H3/t14-,15-,16-,17-,18+,19+/m1/s1
InChIKeyKOGJCNZKPPVDLZ-QMROVXIMSA-N
MW544.84 g/mol
LogP2.58
Rot. Bonds8

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate (PubChem CID 40746907) has the molecular formula C20H24Cl3NO8S and a molecular weight of 544.84 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate
PubChem CID40746907
Molecular FormulaC20H24Cl3NO8S
Molecular Weight544.84 g/mol
Exact Mass543.03
IUPAC Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](N[C@@H](O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24Cl3NO8S/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/h4-8,14-19,24,28H,9H2,1-3H3/t14-,15-,16-,17-,18+,19+/m1/s1
InChIKeyKOGJCNZKPPVDLZ-QMROVXIMSA-N
XLogP2.58
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.84
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1R)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate
CID 124865374
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 99694840
[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135018146
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-chlorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124837344
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 18393358
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate (CID 40746907) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](N[C@@H](O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate?
The InChIKey is KOGJCNZKPPVDLZ-QMROVXIMSA-N. The full InChI is InChI=1S/C20H24Cl3NO8S/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/h4-8,14-19,24,28H,9H2,1-3H3/t14-,15-,16-,17-,18+,19+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate has a molecular weight of 544.84 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 40746907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).