[3-acetyloxy-4-methyl-5-(methylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C14H19Cl3N2O6 — CID 163733203

IUPAC[3-acetyloxy-4-methyl-5-(methylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1OC(COC(C)=O)C(OC(C)=O)C(C)C1N=C)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N2O6/c1-6-10(19-4)12(25-13(18)14(15,16)17)24-9(5-22-7(2)20)11(6)23-8(3)21/h6,9-12,18H,4-5H2,1-3H3/b18-13+
InChIKeyLBJLUHZZRXVOCM-QGOAFFKASA-N
MW417.67 g/mol
LogP2.28
Rot. Bonds5

About [3-acetyloxy-4-methyl-5-(methylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

[3-acetyloxy-4-methyl-5-(methylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 163733203) has the molecular formula C14H19Cl3N2O6 and a molecular weight of 417.67 g/mol. Its IUPAC name is [3-acetyloxy-4-methyl-5-(methylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-methyl-5-(methylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID163733203
Molecular FormulaC14H19Cl3N2O6
Molecular Weight417.67 g/mol
Exact Mass416.03
IUPAC Name[3-acetyloxy-4-methyl-5-(methylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1OC(COC(C)=O)C(OC(C)=O)C(C)C1N=C)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N2O6/c1-6-10(19-4)12(25-13(18)14(15,16)17)24-9(5-22-7(2)20)11(6)23-8(3)21/h6,9-12,18H,4-5H2,1-3H3/b18-13+
InChIKeyLBJLUHZZRXVOCM-QGOAFFKASA-N
XLogP2.28
TPSA107.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.67
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

[(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
[(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,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
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-fluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 118005600
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 15705267
[(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,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
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 134878670

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-methyl-5-(methylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-4-methyl-5-(methylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 163733203) is [3-acetyloxy-4-methyl-5-(methylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-4-methyl-5-(methylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-4-methyl-5-(methylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/OC1OC(COC(C)=O)C(OC(C)=O)C(C)C1N=C)C(Cl)(Cl)Cl.
What is the InChIKey of [3-acetyloxy-4-methyl-5-(methylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is LBJLUHZZRXVOCM-QGOAFFKASA-N. The full InChI is InChI=1S/C14H19Cl3N2O6/c1-6-10(19-4)12(25-13(18)14(15,16)17)24-9(5-22-7(2)20)11(6)23-8(3)21/h6,9-12,18H,4-5H2,1-3H3/b18-13+.
What are the key properties of [3-acetyloxy-4-methyl-5-(methylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
[3-acetyloxy-4-methyl-5-(methylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 417.67 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-methyl-5-(methylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163733203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).