[(1S,2S,4R,5R)-4-acetyloxy-3-methyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate

C12H16O5 — CID 102452506

IUPAC[(1S,2S,4R,5R)-4-acetyloxy-3-methyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)[C@H](OC(C)=O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C12H16O5/c1-6-11(15-7(2)13)9-4-5-10(17-9)12(6)16-8(3)14/h4-6,9-12H,1-3H3/t6?,9-,10+,11-,12+
InChIKeyZWSWECYATVTPGC-NDPPPNEXSA-N
MW240.25 g/mol
LogP0.82
Rot. Bonds2

About [(1S,2S,4R,5R)-4-acetyloxy-3-methyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate

[(1S,2S,4R,5R)-4-acetyloxy-3-methyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate (PubChem CID 102452506) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is [(1S,2S,4R,5R)-4-acetyloxy-3-methyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4R,5R)-4-acetyloxy-3-methyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate
PubChem CID102452506
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name[(1S,2S,4R,5R)-4-acetyloxy-3-methyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)[C@H](OC(C)=O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C12H16O5/c1-6-11(15-7(2)13)9-4-5-10(17-9)12(6)16-8(3)14/h4-6,9-12H,1-3H3/t6?,9-,10+,11-,12+
InChIKeyZWSWECYATVTPGC-NDPPPNEXSA-N
XLogP0.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,5R)-4-acetyloxy-3-methyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate with MolForge

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Related Compounds

[(1S,4R)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate
CID 134900668
[(1R,4R)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate
CID 134980786
[3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135015335
[(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate
CID 135049270
Diacetylpiquerol A
CID 182975
3,3,5-Trimethyl-3a,4,7,7a-tetrahydro-3H-1,2-benzodioxol-7-yl acetate
CID 538942
[(1R,5R,6S,7R)-5,6,7-triacetyloxycyclohept-3-en-1-yl] acetate
CID 10616238
[(1S,5R,6S,7R)-5,6,7-triacetyloxycyclohept-3-en-1-yl] acetate
CID 10758641
(5-Acetyloxycyclohex-3-en-1-yl)methyl acetate
CID 13494679
[(2S)-2-acetyloxy-2-[(1S,2R)-2-acetyloxycyclopent-3-en-1-yl]ethyl] acetate
CID 10801966
(3-Methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate
CID 22618963
[(2S)-2-acetyloxy-2-[(1R,2R)-2-acetyloxycyclopent-3-en-1-yl]ethyl] acetate
CID 57288006

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5R)-4-acetyloxy-3-methyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate?
The IUPAC name of [(1S,2S,4R,5R)-4-acetyloxy-3-methyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate (CID 102452506) is [(1S,2S,4R,5R)-4-acetyloxy-3-methyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate.
What is the SMILES notation for [(1S,2S,4R,5R)-4-acetyloxy-3-methyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate?
The canonical SMILES for [(1S,2S,4R,5R)-4-acetyloxy-3-methyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate is CC(=O)O[C@@H]1C(C)[C@H](OC(C)=O)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of [(1S,2S,4R,5R)-4-acetyloxy-3-methyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate?
The InChIKey is ZWSWECYATVTPGC-NDPPPNEXSA-N. The full InChI is InChI=1S/C12H16O5/c1-6-11(15-7(2)13)9-4-5-10(17-9)12(6)16-8(3)14/h4-6,9-12H,1-3H3/t6?,9-,10+,11-,12+.
What are the key properties of [(1S,2S,4R,5R)-4-acetyloxy-3-methyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate?
[(1S,2S,4R,5R)-4-acetyloxy-3-methyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate has a molecular weight of 240.25 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5R)-4-acetyloxy-3-methyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate is sourced from PubChem (CID 102452506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).