[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate

C25H28Cl3NO7S — CID 11114616

IUPAC[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[C@@H](Sc2ccc(C)cc2)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C25H28Cl3NO7S/c1-15-8-10-18(11-9-15)37-23-20(29-24(32)34-14-25(26,27)28)22(35-16(2)30)21(31)19(36-23)13-33-12-17-6-4-3-5-7-17/h3-11,19-23,31H,12-14H2,1-2H3,(H,29,32)/t19-,20-,21-,22-,23+/m1/s1
InChIKeyHQWPDDOMARZBCI-JLMDMGSGSA-N
MW592.93 g/mol
LogP4.79
Rot. Bonds9

About [(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate

[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate (PubChem CID 11114616) has the molecular formula C25H28Cl3NO7S and a molecular weight of 592.93 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate
PubChem CID11114616
Molecular FormulaC25H28Cl3NO7S
Molecular Weight592.93 g/mol
Exact Mass591.07
IUPAC Name[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[C@@H](Sc2ccc(C)cc2)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C25H28Cl3NO7S/c1-15-8-10-18(11-9-15)37-23-20(29-24(32)34-14-25(26,27)28)22(35-16(2)30)21(31)19(36-23)13-33-12-17-6-4-3-5-7-17/h3-11,19-23,31H,12-14H2,1-2H3,(H,29,32)/t19-,20-,21-,22-,23+/m1/s1
InChIKeyHQWPDDOMARZBCI-JLMDMGSGSA-N
XLogP4.79
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.93
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)(613C)oxan-4-yl] (3R)-3-phenylmethoxydecanoate
CID 11239786
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154
[(2R,3R,4S,5R,6S)-4-hydroxy-6-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11762932
[(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 132537489
[(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 101231970
[(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 154474342
[(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2S,3R,4R,5S,6R)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-5-hydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 11147342
[(4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102047247
2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 163299962
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952
2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 101216505
[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 163587991

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate (CID 11114616) is [(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate is CC(=O)O[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[C@@H](Sc2ccc(C)cc2)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of [(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate?
The InChIKey is HQWPDDOMARZBCI-JLMDMGSGSA-N. The full InChI is InChI=1S/C25H28Cl3NO7S/c1-15-8-10-18(11-9-15)37-23-20(29-24(32)34-14-25(26,27)28)22(35-16(2)30)21(31)19(36-23)13-33-12-17-6-4-3-5-7-17/h3-11,19-23,31H,12-14H2,1-2H3,(H,29,32)/t19-,20-,21-,22-,23+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate?
[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate has a molecular weight of 592.93 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate is sourced from PubChem (CID 11114616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).