[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxythian-2-yl]methyl benzoate

C36H28Cl3NO9S — CID 101173556

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxythian-2-yl]methyl benzoate
SMILES[H]/N=C(/O[C@H]1S[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C36H28Cl3NO9S/c37-36(38,39)35(40)49-34-29(48-33(44)25-19-11-4-12-20-25)28(47-32(43)24-17-9-3-10-18-24)27(46-31(42)23-15-7-2-8-16-23)26(50-34)21-45-30(41)22-13-5-1-6-14-22/h1-20,26-29,34,40H,21H2/b40-35+/t26-,27-,28+,29-,34+/m1/s1
InChIKeyHQJANHYOVRETRN-MBESYMHTSA-N
MW757.04 g/mol
LogP7.33
Rot. Bonds10

About [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxythian-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxythian-2-yl]methyl benzoate (PubChem CID 101173556) has the molecular formula C36H28Cl3NO9S and a molecular weight of 757.04 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxythian-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxythian-2-yl]methyl benzoate
PubChem CID101173556
Molecular FormulaC36H28Cl3NO9S
Molecular Weight757.04 g/mol
Exact Mass755.06
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxythian-2-yl]methyl benzoate
SMILES[H]/N=C(/O[C@H]1S[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C36H28Cl3NO9S/c37-36(38,39)35(40)49-34-29(48-33(44)25-19-11-4-12-20-25)28(47-32(43)24-17-9-3-10-18-24)27(46-31(42)23-15-7-2-8-16-23)26(50-34)21-45-30(41)22-13-5-1-6-14-22/h1-20,26-29,34,40H,21H2/b40-35+/t26-,27-,28+,29-,34+/m1/s1
InChIKeyHQJANHYOVRETRN-MBESYMHTSA-N
XLogP7.33
TPSA138.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.04
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 14679158
[(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate
CID 118337718
[(3R,7S)-2,3,5-tribenzoyloxy-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-4-yl]methyl benzoate
CID 146802161
[(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 167273482
[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 101257399
[(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate
CID 70136541
[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
CID 118337901
[(2R,3R,4S,5R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11411324
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 99652027
[(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 122396033
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 10555857
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 102375652

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxythian-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxythian-2-yl]methyl benzoate (CID 101173556) is [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxythian-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxythian-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxythian-2-yl]methyl benzoate is [H]/N=C(/O[C@H]1S[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxythian-2-yl]methyl benzoate?
The InChIKey is HQJANHYOVRETRN-MBESYMHTSA-N. The full InChI is InChI=1S/C36H28Cl3NO9S/c37-36(38,39)35(40)49-34-29(48-33(44)25-19-11-4-12-20-25)28(47-32(43)24-17-9-3-10-18-24)27(46-31(42)23-15-7-2-8-16-23)26(50-34)21-45-30(41)22-13-5-1-6-14-22/h1-20,26-29,34,40H,21H2/b40-35+/t26-,27-,28+,29-,34+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxythian-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxythian-2-yl]methyl benzoate has a molecular weight of 757.04 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxythian-2-yl]methyl benzoate is sourced from PubChem (CID 101173556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).