[2,5-dibenzoyloxy-4-propyl-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-3-yl] benzoate

C32H28Cl3NO8 — CID 91162912

IUPAC[2,5-dibenzoyloxy-4-propyl-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-3-yl] benzoate
SMILES[H]/N=C(/OC1OC2(OC(=O)c3ccccc3)C(CCC)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C12)C(Cl)(Cl)Cl
InChIInChI=1S/C32H28Cl3NO8/c1-2-12-22-24(40-26(37)19-13-6-3-7-14-19)25(41-27(38)20-15-8-4-9-16-20)23-29(42-30(36)32(33,34)35)44-31(22,23)43-28(39)21-17-10-5-11-18-21/h3-11,13-18,22-25,29,36H,2,12H2,1H3/b36-30+
InChIKeyTUASAZHWWNAHNO-FMIFUCRQSA-N
MW660.93 g/mol
LogP6.76
Rot. Bonds9

About [2,5-dibenzoyloxy-4-propyl-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-3-yl] benzoate

[2,5-dibenzoyloxy-4-propyl-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-3-yl] benzoate (PubChem CID 91162912) has the molecular formula C32H28Cl3NO8 and a molecular weight of 660.93 g/mol. Its IUPAC name is [2,5-dibenzoyloxy-4-propyl-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-3-yl] benzoate.

Molecular Properties

Compound Name[2,5-dibenzoyloxy-4-propyl-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-3-yl] benzoate
PubChem CID91162912
Molecular FormulaC32H28Cl3NO8
Molecular Weight660.93 g/mol
Exact Mass659.09
IUPAC Name[2,5-dibenzoyloxy-4-propyl-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-3-yl] benzoate
SMILES[H]/N=C(/OC1OC2(OC(=O)c3ccccc3)C(CCC)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C12)C(Cl)(Cl)Cl
InChIInChI=1S/C32H28Cl3NO8/c1-2-12-22-24(40-26(37)19-13-6-3-7-14-19)25(41-27(38)20-15-8-4-9-16-20)23-29(42-30(36)32(33,34)35)44-31(22,23)43-28(39)21-17-10-5-11-18-21/h3-11,13-18,22-25,29,36H,2,12H2,1H3/b36-30+
InChIKeyTUASAZHWWNAHNO-FMIFUCRQSA-N
XLogP6.76
TPSA121.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.93
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[(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,4S,5R,6R)-4,5-dibenzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 10555857
[(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,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 11331964
[(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 102344171
[(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 134834310
[(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate
CID 70136541
[(2S,3S,4R,5R,6S)-5-benzoyloxy-2-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11061734
[(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 126705364
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [2,5-dibenzoyloxy-4-propyl-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-3-yl] benzoate?
The IUPAC name of [2,5-dibenzoyloxy-4-propyl-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-3-yl] benzoate (CID 91162912) is [2,5-dibenzoyloxy-4-propyl-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-3-yl] benzoate.
What is the SMILES notation for [2,5-dibenzoyloxy-4-propyl-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-3-yl] benzoate?
The canonical SMILES for [2,5-dibenzoyloxy-4-propyl-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-3-yl] benzoate is [H]/N=C(/OC1OC2(OC(=O)c3ccccc3)C(CCC)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C12)C(Cl)(Cl)Cl.
What is the InChIKey of [2,5-dibenzoyloxy-4-propyl-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-3-yl] benzoate?
The InChIKey is TUASAZHWWNAHNO-FMIFUCRQSA-N. The full InChI is InChI=1S/C32H28Cl3NO8/c1-2-12-22-24(40-26(37)19-13-6-3-7-14-19)25(41-27(38)20-15-8-4-9-16-20)23-29(42-30(36)32(33,34)35)44-31(22,23)43-28(39)21-17-10-5-11-18-21/h3-11,13-18,22-25,29,36H,2,12H2,1H3/b36-30+.
What are the key properties of [2,5-dibenzoyloxy-4-propyl-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-3-yl] benzoate?
[2,5-dibenzoyloxy-4-propyl-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-3-yl] benzoate has a molecular weight of 660.93 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dibenzoyloxy-4-propyl-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-3-yl] benzoate is sourced from PubChem (CID 91162912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).