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

C29H24Cl3NO8 — CID 167273482

IUPAC[(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
SMILES[H]/N=C(/OC1C[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1)C(Cl)(Cl)Cl
InChIInChI=1S/C29H24Cl3NO8/c30-29(31,32)28(33)40-23-16-21(39-26(35)19-12-6-2-7-13-19)24(41-27(36)20-14-8-3-9-15-20)22(38-23)17-37-25(34)18-10-4-1-5-11-18/h1-15,21-24,33H,16-17H2/b33-28+/t21-,22-,23?,24+/m1/s1
InChIKeyVTUSOANYQALXCI-CPDIDPQCSA-N
MW620.87 g/mol
LogP5.77
Rot. Bonds8

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

[(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate (PubChem CID 167273482) has the molecular formula C29H24Cl3NO8 and a molecular weight of 620.87 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
PubChem CID167273482
Molecular FormulaC29H24Cl3NO8
Molecular Weight620.87 g/mol
Exact Mass619.06
IUPAC Name[(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
SMILES[H]/N=C(/OC1C[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1)C(Cl)(Cl)Cl
InChIInChI=1S/C29H24Cl3NO8/c30-29(31,32)28(33)40-23-16-21(39-26(35)19-12-6-2-7-13-19)24(41-27(36)20-14-8-3-9-15-20)22(38-23)17-37-25(34)18-10-4-1-5-11-18/h1-15,21-24,33H,16-17H2/b33-28+/t21-,22-,23?,24+/m1/s1
InChIKeyVTUSOANYQALXCI-CPDIDPQCSA-N
XLogP5.77
TPSA121.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.87
LogP ≤ 55.77
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

[(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate
CID 134928682
[(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,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate
CID 102523716
[(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 122396033
[(2R,3R,4S,5R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11411324
[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate
CID 10605408
[(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 70579927
[(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)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144
[(2R,3S,5S)-5-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 11035320
[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxythian-2-yl]methyl benzoate
CID 101173556

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate (CID 167273482) is [(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate is [H]/N=C(/OC1C[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?
The InChIKey is VTUSOANYQALXCI-CPDIDPQCSA-N. The full InChI is InChI=1S/C29H24Cl3NO8/c30-29(31,32)28(33)40-23-16-21(39-26(35)19-12-6-2-7-13-19)24(41-27(36)20-14-8-3-9-15-20)22(38-23)17-37-25(34)18-10-4-1-5-11-18/h1-15,21-24,33H,16-17H2/b33-28+/t21-,22-,23?,24+/m1/s1.
What are the key properties of [(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?
[(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate has a molecular weight of 620.87 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 167273482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).