[(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate

C11H12O6 — CID 11128398

IUPAC[(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=CC(=O)[C@H]2O[C@H]2[C@H]1OC(C)=O
InChIInChI=1S/C11H12O6/c1-5(12)15-4-7-3-8(14)10-11(17-10)9(7)16-6(2)13/h3,9-11H,4H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyJFVHJJQWUXZARJ-AXFHLTTASA-N
MW240.21 g/mol
LogP-0.24
Rot. Bonds3

About [(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate

[(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate (PubChem CID 11128398) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is [(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
PubChem CID11128398
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name[(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=CC(=O)[C@H]2O[C@H]2[C@H]1OC(C)=O
InChIInChI=1S/C11H12O6/c1-5(12)15-4-7-3-8(14)10-11(17-10)9(7)16-6(2)13/h3,9-11H,4H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyJFVHJJQWUXZARJ-AXFHLTTASA-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'}

Analyze [(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

Flagranone A
CID 10575770
(4,5,6-Trihydroxy-3-oxocyclohexen-1-yl)methyl acetate
CID 73408140
ethyl (1S,5R,6S)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 10131259
[(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate
CID 71457601
[(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate
CID 71462966
Flagranone C
CID 10664572
[(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl acetate
CID 17752818
acetic acid;(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 44584321
[(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate
CID 56926705
[(3S,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate
CID 56926710
[(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-propoxycyclohexen-1-yl]methyl acetate
CID 71462965
Tricholomenyn A
CID 10357441

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
The IUPAC name of [(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate (CID 11128398) is [(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate.
What is the SMILES notation for [(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
The canonical SMILES for [(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate is CC(=O)OCC1=CC(=O)[C@H]2O[C@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
The InChIKey is JFVHJJQWUXZARJ-AXFHLTTASA-N. The full InChI is InChI=1S/C11H12O6/c1-5(12)15-4-7-3-8(14)10-11(17-10)9(7)16-6(2)13/h3,9-11H,4H2,1-2H3/t9-,10+,11-/m0/s1.
What are the key properties of [(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
[(1S,2S,6S)-2-acetyloxy-5-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 [(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate is sourced from PubChem (CID 11128398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).