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

C16H22Cl3NO9 — CID 101235988

IUPAC2-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyethyl acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](OCCOC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C16H22Cl3NO9/c1-7-11(27-9(3)22)12(25-6-5-24-8(2)21)13(28-10(4)23)14(26-7)29-15(20)16(17,18)19/h7,11-14,20H,5-6H2,1-4H3/b20-15+/t7-,11-,12+,13-,14-/m1/s1
InChIKeyZQKVRVGKCVLOLT-AOIKOWTPSA-N
MW478.71 g/mol
LogP1.91
Rot. Bonds7

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

2-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyethyl acetate (PubChem CID 101235988) has the molecular formula C16H22Cl3NO9 and a molecular weight of 478.71 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyethyl acetate.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyethyl acetate
PubChem CID101235988
Molecular FormulaC16H22Cl3NO9
Molecular Weight478.71 g/mol
Exact Mass477.04
IUPAC Name2-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyethyl acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](OCCOC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C16H22Cl3NO9/c1-7-11(27-9(3)22)12(25-6-5-24-8(2)21)13(28-10(4)23)14(26-7)29-15(20)16(17,18)19/h7,11-14,20H,5-6H2,1-4H3/b20-15+/t7-,11-,12+,13-,14-/m1/s1
InChIKeyZQKVRVGKCVLOLT-AOIKOWTPSA-N
XLogP1.91
TPSA130.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.71
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

[(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)-5-acetyloxy-4-(2-azidoethoxy)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 12994833
[(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
[(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11283076
[(2R,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 154717708
[(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 11363879
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122546293
[(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11113204
[(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,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 10906967
[(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 2-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyethyl acetate?
The IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyethyl acetate (CID 101235988) is 2-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyethyl acetate.
What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyethyl acetate?
The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyethyl acetate is [H]/N=C(/O[C@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](OCCOC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyethyl acetate?
The InChIKey is ZQKVRVGKCVLOLT-AOIKOWTPSA-N. The full InChI is InChI=1S/C16H22Cl3NO9/c1-7-11(27-9(3)22)12(25-6-5-24-8(2)21)13(28-10(4)23)14(26-7)29-15(20)16(17,18)19/h7,11-14,20H,5-6H2,1-4H3/b20-15+/t7-,11-,12+,13-,14-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyethyl acetate?
2-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyethyl acetate has a molecular weight of 478.71 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyethyl acetate is sourced from PubChem (CID 101235988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).