[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C15H20Cl3NO9 — CID 15705267

IUPAC[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C15H20Cl3NO9/c1-6(20)24-5-9-10(25-7(2)21)11(23-4)12(26-8(3)22)13(27-9)28-14(19)15(16,17)18/h9-13,19H,5H2,1-4H3/b19-14+/t9-,10-,11+,12-,13-/m1/s1
InChIKeyUGELLZSAHAISHH-OMEWDCKQSA-N
MW464.68 g/mol
LogP1.52
Rot. Bonds6

About [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 15705267) has the molecular formula C15H20Cl3NO9 and a molecular weight of 464.68 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID15705267
Molecular FormulaC15H20Cl3NO9
Molecular Weight464.68 g/mol
Exact Mass463.02
IUPAC Name[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C15H20Cl3NO9/c1-6(20)24-5-9-10(25-7(2)21)11(23-4)12(26-8(3)22)13(27-9)28-14(19)15(16,17)18/h9-13,19H,5H2,1-4H3/b19-14+/t9-,10-,11+,12-,13-/m1/s1
InChIKeyUGELLZSAHAISHH-OMEWDCKQSA-N
XLogP1.52
TPSA130.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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,4S,5S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 11363879
[(2R,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 154717708
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122546293
[(3R,4S)-4,5-diacetyloxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 90079090
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 126708368
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-fluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 118005600
[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 102389814
[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 158289100
[(3S,5S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122532655
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 134878670
[(2S,3S,6R)-5-acetyloxy-3-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 89115405
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate
CID 101228575

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 15705267) is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC)[C@H]1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is UGELLZSAHAISHH-OMEWDCKQSA-N. The full InChI is InChI=1S/C15H20Cl3NO9/c1-6(20)24-5-9-10(25-7(2)21)11(23-4)12(26-8(3)22)13(27-9)28-14(19)15(16,17)18/h9-13,19H,5H2,1-4H3/b19-14+/t9-,10-,11+,12-,13-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 464.68 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 15705267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).