methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate

C15H19Cl3O10 — CID 14048635

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H19Cl3O10/c1-6(19)25-9-10(26-7(2)20)12(27-8(3)21)14(24-5-15(16,17)18)28-11(9)13(22)23-4/h9-12,14H,5H2,1-4H3/t9-,10-,11-,12+,14+/m0/s1
InChIKeyCQAAZFFMFWULOT-ZXPJVPCYSA-N
MW465.67 g/mol
LogP1.07
Rot. Bonds6

About methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate (PubChem CID 14048635) has the molecular formula C15H19Cl3O10 and a molecular weight of 465.67 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate
PubChem CID14048635
Molecular FormulaC15H19Cl3O10
Molecular Weight465.67 g/mol
Exact Mass464.00
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H19Cl3O10/c1-6(19)25-9-10(26-7(2)20)12(27-8(3)21)14(24-5-15(16,17)18)28-11(9)13(22)23-4/h9-12,14H,5H2,1-4H3/t9-,10-,11-,12+,14+/m0/s1
InChIKeyCQAAZFFMFWULOT-ZXPJVPCYSA-N
XLogP1.07
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.67
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate
CID 15720027
methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
[3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate
CID 14802449
methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 168814831
methyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 67984488
methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate
CID 537948
CID 174083964
CID 174083964
methyl 3,4,5-triacetyloxy-6-[(2R)-butan-2-yl]oxyoxane-2-carboxylate
CID 91752390
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate
CID 10742133
methyl 3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 14077890
methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 26470996
methyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate
CID 123719605

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate (CID 14048635) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate?
The InChIKey is CQAAZFFMFWULOT-ZXPJVPCYSA-N. The full InChI is InChI=1S/C15H19Cl3O10/c1-6(19)25-9-10(26-7(2)20)12(27-8(3)21)14(24-5-15(16,17)18)28-11(9)13(22)23-4/h9-12,14H,5H2,1-4H3/t9-,10-,11-,12+,14+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate has a molecular weight of 465.67 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate is sourced from PubChem (CID 14048635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).