[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate

C31H26Cl3NO10 — CID 11250967

IUPAC[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C31H26Cl3NO10/c1-18(36)40-17-22-23(42-26(37)19-11-5-2-6-12-19)24(43-27(38)20-13-7-3-8-14-20)25(29(41-22)45-30(35)31(32,33)34)44-28(39)21-15-9-4-10-16-21/h2-16,22-25,29,35H,17H2,1H3/b35-30+/t22-,23-,24+,25+,29-/m1/s1
InChIKeyLMPRSGVCSGTWDZ-MNQQCTGWSA-N
MW678.91 g/mol
LogP5.32
Rot. Bonds9

About [(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate

[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (PubChem CID 11250967) has the molecular formula C31H26Cl3NO10 and a molecular weight of 678.91 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
PubChem CID11250967
Molecular FormulaC31H26Cl3NO10
Molecular Weight678.91 g/mol
Exact Mass677.06
IUPAC Name[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C31H26Cl3NO10/c1-18(36)40-17-22-23(42-26(37)19-11-5-2-6-12-19)24(43-27(38)20-13-7-3-8-14-20)25(29(41-22)45-30(35)31(32,33)34)44-28(39)21-15-9-4-10-16-21/h2-16,22-25,29,35H,17H2,1H3/b35-30+/t22-,23-,24+,25+,29-/m1/s1
InChIKeyLMPRSGVCSGTWDZ-MNQQCTGWSA-N
XLogP5.32
TPSA147.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.91
LogP ≤ 55.32
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (CID 11250967) is [(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is [H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[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,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
The InChIKey is LMPRSGVCSGTWDZ-MNQQCTGWSA-N. The full InChI is InChI=1S/C31H26Cl3NO10/c1-18(36)40-17-22-23(42-26(37)19-11-5-2-6-12-19)24(43-27(38)20-13-7-3-8-14-20)25(29(41-22)45-30(35)31(32,33)34)44-28(39)21-15-9-4-10-16-21/h2-16,22-25,29,35H,17H2,1H3/b35-30+/t22-,23-,24+,25+,29-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate has a molecular weight of 678.91 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is sourced from PubChem (CID 11250967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).