[(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate

C10H12O6 — CID 134922570

IUPAC[(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate
SMILESCC(=O)OC1O[C@H]2CC(=O)[C@@H]1[C@H]2OC(C)=O
InChIInChI=1S/C10H12O6/c1-4(11)14-9-7-3-6(13)8(9)10(16-7)15-5(2)12/h7-10H,3H2,1-2H3/t7-,8+,9-,10?/m0/s1
InChIKeyCMQCPCNGOQPXOG-GFMAATOTSA-N
MW228.20 g/mol
LogP-0.20
Rot. Bonds2

About [(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate

[(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate (PubChem CID 134922570) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is [(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate
PubChem CID134922570
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name[(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate
SMILESCC(=O)OC1O[C@H]2CC(=O)[C@@H]1[C@H]2OC(C)=O
InChIInChI=1S/C10H12O6/c1-4(11)14-9-7-3-6(13)8(9)10(16-7)15-5(2)12/h7-10H,3H2,1-2H3/t7-,8+,9-,10?/m0/s1
InChIKeyCMQCPCNGOQPXOG-GFMAATOTSA-N
XLogP-0.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate with MolForge

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Related Compounds

[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
(2-acetyloxy-4-fluoro-5-oxooxolan-3-yl) acetate
CID 123880527
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 124576741
[(2S,3S,4R)-4,5-diacetyloxy-2-(fluoromethyl)oxolan-3-yl] acetate
CID 54559417
[(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
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(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 [(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate?
The IUPAC name of [(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate (CID 134922570) is [(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate.
What is the SMILES notation for [(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate?
The canonical SMILES for [(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate is CC(=O)OC1O[C@H]2CC(=O)[C@@H]1[C@H]2OC(C)=O.
What is the InChIKey of [(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate?
The InChIKey is CMQCPCNGOQPXOG-GFMAATOTSA-N. The full InChI is InChI=1S/C10H12O6/c1-4(11)14-9-7-3-6(13)8(9)10(16-7)15-5(2)12/h7-10H,3H2,1-2H3/t7-,8+,9-,10?/m0/s1.
What are the key properties of [(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate?
[(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate has a molecular weight of 228.20 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate is sourced from PubChem (CID 134922570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).