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

C11H14O6 — CID 10354358

IUPAC[(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(=O)C[C@H]2C[C@H]1OC(C)=O
InChIInChI=1S/C11H14O6/c1-5(12)15-8-3-7-4-9(14)17-10(7)11(8)16-6(2)13/h7-8,10-11H,3-4H2,1-2H3/t7-,8-,10+,11+/m1/s1
InChIKeyJSTAEGAPADXHQH-HZQMYPQZSA-N
MW242.23 g/mol
LogP0.19
Rot. Bonds2

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

[(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate (PubChem CID 10354358) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is [(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
PubChem CID10354358
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name[(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(=O)C[C@H]2C[C@H]1OC(C)=O
InChIInChI=1S/C11H14O6/c1-5(12)15-8-3-7-4-9(14)17-10(7)11(8)16-6(2)13/h7-8,10-11H,3-4H2,1-2H3/t7-,8-,10+,11+/m1/s1
InChIKeyJSTAEGAPADXHQH-HZQMYPQZSA-N
XLogP0.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.19
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,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The IUPAC name of [(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate (CID 10354358) is [(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate.
What is the SMILES notation for [(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The canonical SMILES for [(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate is CC(=O)O[C@@H]1[C@H]2OC(=O)C[C@H]2C[C@H]1OC(C)=O.
What is the InChIKey of [(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The InChIKey is JSTAEGAPADXHQH-HZQMYPQZSA-N. The full InChI is InChI=1S/C11H14O6/c1-5(12)15-8-3-7-4-9(14)17-10(7)11(8)16-6(2)13/h7-8,10-11H,3-4H2,1-2H3/t7-,8-,10+,11+/m1/s1.
What are the key properties of [(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
[(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate has a molecular weight of 242.23 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate is sourced from PubChem (CID 10354358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).