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

C13H17ClF2O7 — CID 91145140

IUPAC[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[chloro(difluoro)methyl]-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@@H](C(F)(F)Cl)[C@H]1OC(C)=O
InChIInChI=1S/C13H17ClF2O7/c1-5-9(21-6(2)17)10(22-7(3)18)11(23-8(4)19)12(20-5)13(14,15)16/h5,9-12H,1-4H3/t5-,9+,10+,11-,12+/m0/s1
InChIKeyNTEMGRXVODOXRV-BSOOIWJMSA-N
MW358.72 g/mol
LogP1.40
Rot. Bonds4

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

[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[chloro(difluoro)methyl]-2-methyloxan-3-yl] acetate (PubChem CID 91145140) has the molecular formula C13H17ClF2O7 and a molecular weight of 358.72 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[chloro(difluoro)methyl]-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[chloro(difluoro)methyl]-2-methyloxan-3-yl] acetate
PubChem CID91145140
Molecular FormulaC13H17ClF2O7
Molecular Weight358.72 g/mol
Exact Mass358.06
IUPAC Name[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[chloro(difluoro)methyl]-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@@H](C(F)(F)Cl)[C@H]1OC(C)=O
InChIInChI=1S/C13H17ClF2O7/c1-5-9(21-6(2)17)10(22-7(3)18)11(23-8(4)19)12(20-5)13(14,15)16/h5,9-12H,1-4H3/t5-,9+,10+,11-,12+/m0/s1
InChIKeyNTEMGRXVODOXRV-BSOOIWJMSA-N
XLogP1.40
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.72
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate
CID 124525156
[(3S,4S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71121686
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91104690
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71486314
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[chloro(difluoro)methyl]-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[chloro(difluoro)methyl]-2-methyloxan-3-yl] acetate (CID 91145140) is [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[chloro(difluoro)methyl]-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[chloro(difluoro)methyl]-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[chloro(difluoro)methyl]-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@@H](C(F)(F)Cl)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[chloro(difluoro)methyl]-2-methyloxan-3-yl] acetate?
The InChIKey is NTEMGRXVODOXRV-BSOOIWJMSA-N. The full InChI is InChI=1S/C13H17ClF2O7/c1-5-9(21-6(2)17)10(22-7(3)18)11(23-8(4)19)12(20-5)13(14,15)16/h5,9-12H,1-4H3/t5-,9+,10+,11-,12+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[chloro(difluoro)methyl]-2-methyloxan-3-yl] acetate?
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[chloro(difluoro)methyl]-2-methyloxan-3-yl] acetate has a molecular weight of 358.72 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[chloro(difluoro)methyl]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 91145140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).