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

C14H17Cl4NO8 — CID 67729122

IUPAC[(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILES[H]/N=C(/OC1O[C@H](CCl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H17Cl4NO8/c1-5(20)23-9-8(4-15)26-12(27-13(19)14(16,17)18)11(25-7(3)22)10(9)24-6(2)21/h8-12,19H,4H2,1-3H3/b19-13+/t8-,9-,10+,11-,12?/m1/s1
InChIKeyAENFDCLPGGWJNW-XEBJUDNASA-N
MW469.10 g/mol
LogP2.11
Rot. Bonds5

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

[(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (PubChem CID 67729122) has the molecular formula C14H17Cl4NO8 and a molecular weight of 469.10 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
PubChem CID67729122
Molecular FormulaC14H17Cl4NO8
Molecular Weight469.10 g/mol
Exact Mass466.97
IUPAC Name[(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILES[H]/N=C(/OC1O[C@H](CCl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H17Cl4NO8/c1-5(20)23-9-8(4-15)26-12(27-13(19)14(16,17)18)11(25-7(3)22)10(9)24-6(2)21/h8-12,19H,4H2,1-3H3/b19-13+/t8-,9-,10+,11-,12?/m1/s1
InChIKeyAENFDCLPGGWJNW-XEBJUDNASA-N
XLogP2.11
TPSA121.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.10
LogP ≤ 52.11
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,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
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11729771
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 14216865
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 15705267
[4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate
CID 575606
[(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,5S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122532655
[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 158289100

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (CID 67729122) is [(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is [H]/N=C(/OC1O[C@H](CCl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The InChIKey is AENFDCLPGGWJNW-XEBJUDNASA-N. The full InChI is InChI=1S/C14H17Cl4NO8/c1-5(20)23-9-8(4-15)26-12(27-13(19)14(16,17)18)11(25-7(3)22)10(9)24-6(2)21/h8-12,19H,4H2,1-3H3/b19-13+/t8-,9-,10+,11-,12?/m1/s1.
What are the key properties of [(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
[(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate has a molecular weight of 469.10 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is sourced from PubChem (CID 67729122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).