[(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate

C12H14FNO7 — CID 100916550

IUPAC[(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@](F)(C#N)OC[C@H]1OC(C)=O
InChIInChI=1S/C12H14FNO7/c1-6(15)19-9-4-18-12(13,5-14)11(21-8(3)17)10(9)20-7(2)16/h9-11H,4H2,1-3H3/t9-,10+,11-,12+/m1/s1
InChIKeyTVLDSZTUKGEGGQ-KXNHARMFSA-N
MW303.24 g/mol
LogP0.00
Rot. Bonds3

About [(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate (PubChem CID 100916550) has the molecular formula C12H14FNO7 and a molecular weight of 303.24 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate
PubChem CID100916550
Molecular FormulaC12H14FNO7
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@](F)(C#N)OC[C@H]1OC(C)=O
InChIInChI=1S/C12H14FNO7/c1-6(15)19-9-4-18-12(13,5-14)11(21-8(3)17)10(9)20-7(2)16/h9-11H,4H2,1-3H3/t9-,10+,11-,12+/m1/s1
InChIKeyTVLDSZTUKGEGGQ-KXNHARMFSA-N
XLogP0.00
TPSA111.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate with MolForge

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Related Compounds

[(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate
CID 100964098
[(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate
CID 91082110
methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate
CID 134870060
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate
CID 88773161
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate
CID 171126987
methyl (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate
CID 177418404
[(2R,3S,4S)-3,4-diacetyloxy-2-(fluoromethyl)oxolan-2-yl]methyl acetate
CID 134366275
(4-acetyloxy-5-ethynyloxolan-3-yl) acetate
CID 153379360
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(3R,4S,5S)-4-acetyloxy-5-methoxyoxan-3-yl] acetate
CID 6428305

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate (CID 100916550) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@](F)(C#N)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate?
The InChIKey is TVLDSZTUKGEGGQ-KXNHARMFSA-N. The full InChI is InChI=1S/C12H14FNO7/c1-6(15)19-9-4-18-12(13,5-14)11(21-8(3)17)10(9)20-7(2)16/h9-11H,4H2,1-3H3/t9-,10+,11-,12+/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate?
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate has a molecular weight of 303.24 g/mol, XLogP of 0.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate is sourced from PubChem (CID 100916550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).