(5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)methyl acetate

C11H12O6 — CID 121223272

IUPAC(5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)methyl acetate
SMILESCC(=O)OCC1=CC(OC(C)=O)C2OC2C1=O
InChIInChI=1S/C11H12O6/c1-5(12)15-4-7-3-8(16-6(2)13)10-11(17-10)9(7)14/h3,8,10-11H,4H2,1-2H3
InChIKeyFHKYSBQHJCMLGB-UHFFFAOYSA-N
MW240.21 g/mol
LogP-0.24
Rot. Bonds3

About (5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)methyl acetate

(5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)methyl acetate (PubChem CID 121223272) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is (5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)methyl acetate.

Molecular Properties

Compound Name(5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)methyl acetate
PubChem CID121223272
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name(5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)methyl acetate
SMILESCC(=O)OCC1=CC(OC(C)=O)C2OC2C1=O
InChIInChI=1S/C11H12O6/c1-5(12)15-4-7-3-8(16-6(2)13)10-11(17-10)9(7)14/h3,8,10-11H,4H2,1-2H3
InChIKeyFHKYSBQHJCMLGB-UHFFFAOYSA-N
XLogP-0.24
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate
CID 72780163
[(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate
CID 46915876
(3-hydroxy-5-oxocyclopenten-1-yl)methyl acetate
CID 142487361
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
[(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate
CID 46915875
(4-acetyloxy-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl)methyl acetate
CID 163041127
[(2R,6R)-6-acetyloxy-4-methyl-5-oxo-2H-pyran-2-yl] acetate
CID 90475426
[(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate
CID 14589110
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)methyl acetate?
The IUPAC name of (5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)methyl acetate (CID 121223272) is (5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)methyl acetate.
What is the SMILES notation for (5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)methyl acetate?
The canonical SMILES for (5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)methyl acetate is CC(=O)OCC1=CC(OC(C)=O)C2OC2C1=O.
What is the InChIKey of (5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)methyl acetate?
The InChIKey is FHKYSBQHJCMLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-5(12)15-4-7-3-8(16-6(2)13)10-11(17-10)9(7)14/h3,8,10-11H,4H2,1-2H3.
What are the key properties of (5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)methyl acetate?
(5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)methyl acetate has a molecular weight of 240.21 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)methyl acetate is sourced from PubChem (CID 121223272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).