[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[chloro(difluoro)methyl]oxan-2-yl]methyl acetate

C15H19ClF2O9 — CID 101246780

IUPAC[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[chloro(difluoro)methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](C(F)(F)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H19ClF2O9/c1-6(19)23-5-10-12(24-7(2)20)13(25-8(3)21)11(15(16,17)18)14(27-10)26-9(4)22/h10-14H,5H2,1-4H3/t10-,11-,12-,13-,14?/m1/s1
InChIKeyFMEUQHUKQCWCOH-GNMOMJPPSA-N
MW416.76 g/mol
LogP1.15
Rot. Bonds6

About [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[chloro(difluoro)methyl]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[chloro(difluoro)methyl]oxan-2-yl]methyl acetate (PubChem CID 101246780) has the molecular formula C15H19ClF2O9 and a molecular weight of 416.76 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[chloro(difluoro)methyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[chloro(difluoro)methyl]oxan-2-yl]methyl acetate
PubChem CID101246780
Molecular FormulaC15H19ClF2O9
Molecular Weight416.76 g/mol
Exact Mass416.07
IUPAC Name[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[chloro(difluoro)methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](C(F)(F)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H19ClF2O9/c1-6(19)23-5-10-12(24-7(2)20)13(25-8(3)21)11(15(16,17)18)14(27-10)26-9(4)22/h10-14H,5H2,1-4H3/t10-,11-,12-,13-,14?/m1/s1
InChIKeyFMEUQHUKQCWCOH-GNMOMJPPSA-N
XLogP1.15
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.76
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl acetate
CID 11001971
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate
CID 11068051
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-(trifluoromethoxy)oxan-2-yl]methyl acetate
CID 14311474
[3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate
CID 14802449

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[chloro(difluoro)methyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[chloro(difluoro)methyl]oxan-2-yl]methyl acetate (CID 101246780) is [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[chloro(difluoro)methyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[chloro(difluoro)methyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[chloro(difluoro)methyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](C(F)(F)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[chloro(difluoro)methyl]oxan-2-yl]methyl acetate?
The InChIKey is FMEUQHUKQCWCOH-GNMOMJPPSA-N. The full InChI is InChI=1S/C15H19ClF2O9/c1-6(19)23-5-10-12(24-7(2)20)13(25-8(3)21)11(15(16,17)18)14(27-10)26-9(4)22/h10-14H,5H2,1-4H3/t10-,11-,12-,13-,14?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[chloro(difluoro)methyl]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[chloro(difluoro)methyl]oxan-2-yl]methyl acetate has a molecular weight of 416.76 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[chloro(difluoro)methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101246780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).