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

C14H20Cl3NO6 — CID 158289100

IUPAC[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@@H]1OC(COC(C)=O)[C@@H](C)[C@H](C)C1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H20Cl3NO6/c1-6-7(2)11(22-9(4)20)12(24-13(18)14(15,16)17)23-10(6)5-21-8(3)19/h6-7,10-12,18H,5H2,1-4H3/b18-13+/t6-,7-,10?,11?,12-/m0/s1
InChIKeyXVICVPVOXOIUDN-SYGNTJBNSA-N
MW404.67 g/mol
LogP2.84
Rot. Bonds4

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

[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 158289100) has the molecular formula C14H20Cl3NO6 and a molecular weight of 404.67 g/mol. Its IUPAC name is [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID158289100
Molecular FormulaC14H20Cl3NO6
Molecular Weight404.67 g/mol
Exact Mass403.04
IUPAC Name[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@@H]1OC(COC(C)=O)[C@@H](C)[C@H](C)C1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H20Cl3NO6/c1-6-7(2)11(22-9(4)20)12(24-13(18)14(15,16)17)23-10(6)5-21-8(3)19/h6-7,10-12,18H,5H2,1-4H3/b18-13+/t6-,7-,10?,11?,12-/m0/s1
InChIKeyXVICVPVOXOIUDN-SYGNTJBNSA-N
XLogP2.84
TPSA94.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.67
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(3S,5S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122532655
[(3R,4S,6R)-5-acetyloxy-4-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate
CID 69031499
[(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,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,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58473199
[(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
[3-acetyloxy-4-methyl-5-(methylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 163733203
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-fluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 118005600

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 158289100) is [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/O[C@@H]1OC(COC(C)=O)[C@@H](C)[C@H](C)C1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is XVICVPVOXOIUDN-SYGNTJBNSA-N. The full InChI is InChI=1S/C14H20Cl3NO6/c1-6-7(2)11(22-9(4)20)12(24-13(18)14(15,16)17)23-10(6)5-21-8(3)19/h6-7,10-12,18H,5H2,1-4H3/b18-13+/t6-,7-,10?,11?,12-/m0/s1.
What are the key properties of [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 404.67 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 158289100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).