[(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate

C12H16O6 — CID 14184165

IUPAC[(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@H]2CC(=O)O[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O6/c1-6(13)16-5-9-8-3-12(15)18-10(8)4-11(9)17-7(2)14/h8-11H,3-5H2,1-2H3/t8-,9+,10-,11+/m1/s1
InChIKeyDOCCMIOGWPGCIS-YTWAJWBKSA-N
MW256.25 g/mol
LogP0.43
Rot. Bonds3

About [(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate

[(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate (PubChem CID 14184165) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is [(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
PubChem CID14184165
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name[(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@H]2CC(=O)O[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O6/c1-6(13)16-5-9-8-3-12(15)18-10(8)4-11(9)17-7(2)14/h8-11H,3-5H2,1-2H3/t8-,9+,10-,11+/m1/s1
InChIKeyDOCCMIOGWPGCIS-YTWAJWBKSA-N
XLogP0.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate?
The IUPAC name of [(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate (CID 14184165) is [(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate.
What is the SMILES notation for [(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate is CC(=O)OC[C@H]1[C@H]2CC(=O)O[C@@H]2C[C@@H]1OC(C)=O.
What is the InChIKey of [(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate?
The InChIKey is DOCCMIOGWPGCIS-YTWAJWBKSA-N. The full InChI is InChI=1S/C12H16O6/c1-6(13)16-5-9-8-3-12(15)18-10(8)4-11(9)17-7(2)14/h8-11H,3-5H2,1-2H3/t8-,9+,10-,11+/m1/s1.
What are the key properties of [(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate?
[(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate has a molecular weight of 256.25 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate is sourced from PubChem (CID 14184165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).