S-[[(2S,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-3,4-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl] ethanethioate

C21H30Cl6N2O13S — CID 53306622

IUPACS-[[(2S,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-3,4-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl] ethanethioate
SMILESCO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CSC(C)=O)[C@@H](O)[C@H](O)[C@H]2NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C21H30Cl6N2O13S/c1-7(30)43-4-9-13(32)15(34)11(29-19(36)40-6-21(25,26)27)17(42-9)38-3-8-12(31)14(33)10(16(37-2)41-8)28-18(35)39-5-20(22,23)24/h8-17,31-34H,3-6H2,1-2H3,(H,28,35)(H,29,36)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-/m1/s1
InChIKeyMJOYNNFTYDFITA-JBZVTRTGSA-N
MW763.26 g/mol
LogP0.75
Rot. Bonds10

About S-[[(2S,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-3,4-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl] ethanethioate

S-[[(2S,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-3,4-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl] ethanethioate (PubChem CID 53306622) has the molecular formula C21H30Cl6N2O13S and a molecular weight of 763.26 g/mol. Its IUPAC name is S-[[(2S,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-3,4-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(2S,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-3,4-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl] ethanethioate
PubChem CID53306622
Molecular FormulaC21H30Cl6N2O13S
Molecular Weight763.26 g/mol
Exact Mass759.96
IUPAC NameS-[[(2S,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-3,4-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl] ethanethioate
SMILESCO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CSC(C)=O)[C@@H](O)[C@H](O)[C@H]2NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C21H30Cl6N2O13S/c1-7(30)43-4-9-13(32)15(34)11(29-19(36)40-6-21(25,26)27)17(42-9)38-3-8-12(31)14(33)10(16(37-2)41-8)28-18(35)39-5-20(22,23)24/h8-17,31-34H,3-6H2,1-2H3,(H,28,35)(H,29,36)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-/m1/s1
InChIKeyMJOYNNFTYDFITA-JBZVTRTGSA-N
XLogP0.75
TPSA211.57 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.26
LogP ≤ 50.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze S-[[(2S,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-3,4-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl] ethanethioate with MolForge

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Related Compounds

2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate
CID 53304737
N-[(2R,3S,4R,5R,6R)-2-[[(2R,3S,4R,5S,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67879085
S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate
CID 53304607
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 54378063
2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
CID 134811761
N-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 162939348
[(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate
CID 102466047
2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-cyclohexyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 134811735
N-[(2S,3R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide
CID 118225455
[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 11089954
benzyl (2R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 162525078
benzyl 3-[(2R,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate
CID 58982608

Frequently Asked Questions

What is the IUPAC name of S-[[(2S,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-3,4-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[(2S,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-3,4-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl] ethanethioate (CID 53306622) is S-[[(2S,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-3,4-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(2S,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-3,4-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(2S,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-3,4-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl] ethanethioate is CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CSC(C)=O)[C@@H](O)[C@H](O)[C@H]2NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of S-[[(2S,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-3,4-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl] ethanethioate?
The InChIKey is MJOYNNFTYDFITA-JBZVTRTGSA-N. The full InChI is InChI=1S/C21H30Cl6N2O13S/c1-7(30)43-4-9-13(32)15(34)11(29-19(36)40-6-21(25,26)27)17(42-9)38-3-8-12(31)14(33)10(16(37-2)41-8)28-18(35)39-5-20(22,23)24/h8-17,31-34H,3-6H2,1-2H3,(H,28,35)(H,29,36)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-/m1/s1.
What are the key properties of S-[[(2S,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-3,4-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl] ethanethioate?
S-[[(2S,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-3,4-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl] ethanethioate has a molecular weight of 763.26 g/mol, XLogP of 0.75, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(2S,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-3,4-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl] ethanethioate is sourced from PubChem (CID 53306622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).