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

C12H15ClF2O7 — CID 23236817

IUPAC[(3R,4R,5R,6R)-4,6-diacetyloxy-5-[chloro(difluoro)methyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C(F)(F)Cl
InChIInChI=1S/C12H15ClF2O7/c1-5(16)20-8-4-19-11(22-7(3)18)9(12(13,14)15)10(8)21-6(2)17/h8-11H,4H2,1-3H3/t8-,9-,10+,11-/m1/s1
InChIKeyPWNXZJUVFIRAPL-CHWFTXMASA-N
MW344.69 g/mol
LogP1.22
Rot. Bonds4

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

[(3R,4R,5R,6R)-4,6-diacetyloxy-5-[chloro(difluoro)methyl]oxan-3-yl] acetate (PubChem CID 23236817) has the molecular formula C12H15ClF2O7 and a molecular weight of 344.69 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-4,6-diacetyloxy-5-[chloro(difluoro)methyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-4,6-diacetyloxy-5-[chloro(difluoro)methyl]oxan-3-yl] acetate
PubChem CID23236817
Molecular FormulaC12H15ClF2O7
Molecular Weight344.69 g/mol
Exact Mass344.05
IUPAC Name[(3R,4R,5R,6R)-4,6-diacetyloxy-5-[chloro(difluoro)methyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C(F)(F)Cl
InChIInChI=1S/C12H15ClF2O7/c1-5(16)20-8-4-19-11(22-7(3)18)9(12(13,14)15)10(8)21-6(2)17/h8-11H,4H2,1-3H3/t8-,9-,10+,11-/m1/s1
InChIKeyPWNXZJUVFIRAPL-CHWFTXMASA-N
XLogP1.22
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.69
LogP ≤ 51.22
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

[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[chloro(difluoro)methyl]oxan-2-yl]methyl acetate
CID 101246780
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
(4-acetyloxy-5-iodo-6-propan-2-yloxyoxan-3-yl) acetate
CID 135045830
[(2R,3R,4S,5R)-2-acetyloxy-4,5-dimethoxyoxan-3-yl] acetate
CID 139499665

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-4,6-diacetyloxy-5-[chloro(difluoro)methyl]oxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5R,6R)-4,6-diacetyloxy-5-[chloro(difluoro)methyl]oxan-3-yl] acetate (CID 23236817) is [(3R,4R,5R,6R)-4,6-diacetyloxy-5-[chloro(difluoro)methyl]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R,6R)-4,6-diacetyloxy-5-[chloro(difluoro)methyl]oxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R,6R)-4,6-diacetyloxy-5-[chloro(difluoro)methyl]oxan-3-yl] acetate is CC(=O)O[C@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C(F)(F)Cl.
What is the InChIKey of [(3R,4R,5R,6R)-4,6-diacetyloxy-5-[chloro(difluoro)methyl]oxan-3-yl] acetate?
The InChIKey is PWNXZJUVFIRAPL-CHWFTXMASA-N. The full InChI is InChI=1S/C12H15ClF2O7/c1-5(16)20-8-4-19-11(22-7(3)18)9(12(13,14)15)10(8)21-6(2)17/h8-11H,4H2,1-3H3/t8-,9-,10+,11-/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-4,6-diacetyloxy-5-[chloro(difluoro)methyl]oxan-3-yl] acetate?
[(3R,4R,5R,6R)-4,6-diacetyloxy-5-[chloro(difluoro)methyl]oxan-3-yl] acetate has a molecular weight of 344.69 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-4,6-diacetyloxy-5-[chloro(difluoro)methyl]oxan-3-yl] acetate is sourced from PubChem (CID 23236817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).