(4,5-diacetyloxy-3-oxabicyclo[4.1.0]heptan-2-yl)methyl acetate

C13H18O7 — CID 143692874

IUPAC(4,5-diacetyloxy-3-oxabicyclo[4.1.0]heptan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C2CC12
InChIInChI=1S/C13H18O7/c1-6(14)17-5-11-9-4-10(9)12(18-7(2)15)13(20-11)19-8(3)16/h9-13H,4-5H2,1-3H3
InChIKeyAQKZADCIRQYBEX-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.41
Rot. Bonds4

About (4,5-diacetyloxy-3-oxabicyclo[4.1.0]heptan-2-yl)methyl acetate

(4,5-diacetyloxy-3-oxabicyclo[4.1.0]heptan-2-yl)methyl acetate (PubChem CID 143692874) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is (4,5-diacetyloxy-3-oxabicyclo[4.1.0]heptan-2-yl)methyl acetate.

Molecular Properties

Compound Name(4,5-diacetyloxy-3-oxabicyclo[4.1.0]heptan-2-yl)methyl acetate
PubChem CID143692874
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name(4,5-diacetyloxy-3-oxabicyclo[4.1.0]heptan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C2CC12
InChIInChI=1S/C13H18O7/c1-6(14)17-5-11-9-4-10(9)12(18-7(2)15)13(20-11)19-8(3)16/h9-13H,4-5H2,1-3H3
InChIKeyAQKZADCIRQYBEX-UHFFFAOYSA-N
XLogP0.41
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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
[(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,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
[(3R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 134850004
[(2R,3R,4R,5R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 102239836
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 22870722
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412

Frequently Asked Questions

What is the IUPAC name of (4,5-diacetyloxy-3-oxabicyclo[4.1.0]heptan-2-yl)methyl acetate?
The IUPAC name of (4,5-diacetyloxy-3-oxabicyclo[4.1.0]heptan-2-yl)methyl acetate (CID 143692874) is (4,5-diacetyloxy-3-oxabicyclo[4.1.0]heptan-2-yl)methyl acetate.
What is the SMILES notation for (4,5-diacetyloxy-3-oxabicyclo[4.1.0]heptan-2-yl)methyl acetate?
The canonical SMILES for (4,5-diacetyloxy-3-oxabicyclo[4.1.0]heptan-2-yl)methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C2CC12.
What is the InChIKey of (4,5-diacetyloxy-3-oxabicyclo[4.1.0]heptan-2-yl)methyl acetate?
The InChIKey is AQKZADCIRQYBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7/c1-6(14)17-5-11-9-4-10(9)12(18-7(2)15)13(20-11)19-8(3)16/h9-13H,4-5H2,1-3H3.
What are the key properties of (4,5-diacetyloxy-3-oxabicyclo[4.1.0]heptan-2-yl)methyl acetate?
(4,5-diacetyloxy-3-oxabicyclo[4.1.0]heptan-2-yl)methyl acetate has a molecular weight of 286.28 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diacetyloxy-3-oxabicyclo[4.1.0]heptan-2-yl)methyl acetate is sourced from PubChem (CID 143692874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).